2-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-(1H-indazol-6-ylamino)pyrimidine-5-carboxamide;6-chloro-2-oxo-1H-pyrimidine-5-carboxylic acid;ethyl 6-chloro-2-oxo-1H-pyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate;ethyl 4-(1H-indazol-6-ylamino)-2-methylsulfanylpyrimidine-5-carboxylate;1H-indazol-6-amine;4-(1H-indazol-6-ylamino)-2-methylsulfanylpyrimidine-5-carboxylic acid

C72H71Cl4N27O14S2 — CID 159036489

About 2-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-(1H-indazol-6-ylamino)pyrimidine-5-carboxamide;6-chloro-2-oxo-1H-pyrimidine-5-carboxylic acid;ethyl 6-chloro-2-oxo-1H-pyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate;ethyl 4-(1H-indazol-6-ylamino)-2-methylsulfanylpyrimidine-5-carboxylate;1H-indazol-6-amine;4-(1H-indazol-6-ylamino)-2-methylsulfanylpyrimidine-5-carboxylic acid

2-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-(1H-indazol-6-ylamino)pyrimidine-5-carboxamide;6-chloro-2-oxo-1H-pyrimidine-5-carboxylic acid;ethyl 6-chloro-2-oxo-1H-pyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate;ethyl 4-(1H-indazol-6-ylamino)-2-methylsulfanylpyrimidine-5-carboxylate;1H-indazol-6-amine;4-(1H-indazol-6-ylamino)-2-methylsulfanylpyrimidine-5-carboxylic acid (PubChem CID 159036489) has the molecular formula C72H71Cl4N27O14S2 and a molecular weight of 1744.48 g/mol. Its IUPAC name is 2-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-(1H-indazol-6-ylamino)pyrimidine-5-carboxamide;6-chloro-2-oxo-1H-pyrimidine-5-carboxylic acid;ethyl 6-chloro-2-oxo-1H-pyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate;ethyl 4-(1H-indazol-6-ylamino)-2-methylsulfanylpyrimidine-5-carboxylate;1H-indazol-6-amine;4-(1H-indazol-6-ylamino)-2-methylsulfanylpyrimidine-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-(1H-indazol-6-ylamino)pyrimidine-5-carboxamide;6-chloro-2-oxo-1H-pyrimidine-5-carboxylic acid;ethyl 6-chloro-2-oxo-1H-pyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate;ethyl 4-(1H-indazol-6-ylamino)-2-methylsulfanylpyrimidine-5-carboxylate;1H-indazol-6-amine;4-(1H-indazol-6-ylamino)-2-methylsulfanylpyrimidine-5-carboxylic acid
• PubChem CID: 159036489
• Molecular Formula: C72H71Cl4N27O14S2
• Molecular Weight: 1744.48 g/mol
• Exact Mass: 1741.39
• IUPAC Name: 2-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-(1H-indazol-6-ylamino)pyrimidine-5-carboxamide;6-chloro-2-oxo-1H-pyrimidine-5-carboxylic acid;ethyl 6-chloro-2-oxo-1H-pyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate;ethyl 4-(1H-indazol-6-ylamino)-2-methylsulfanylpyrimidine-5-carboxylate;1H-indazol-6-amine;4-(1H-indazol-6-ylamino)-2-methylsulfanylpyrimidine-5-carboxylic acid
• SMILES: CC(C)C[C@@H](Nc1ncc(C(N)=O)c(Nc2ccc3cn[nH]c3c2)n1)C(N)=O.CCOC(=O)c1cnc(=O)[nH]c1Cl.CCOC(=O)c1cnc(Cl)nc1Cl.CCOC(=O)c1cnc(SC)nc1Nc1ccc2cn[nH]c2c1.CSc1ncc(C(=O)O)c(Nc2ccc3cn[nH]c3c2)n1.Nc1ccc2cn[nH]c2c1.O=C(O)c1cnc(=O)[nH]c1Cl
• InChI: InChI=1S/C18H22N8O2.C15H15N5O2S.C13H11N5O2S.C7H6Cl2N2O2.C7H7ClN2O3.C7H7N3.C5H3ClN2O3/c1-9(2)5-14(16(20)28)24-18-21-8-12(15(19)27)17(25-18)23-11-4-3-10-7-22-26-13(10)6-11;1-3-22-14(21)11-8-16-15(23-2)19-13(11)18-10-5-4-9-7-17-20-12(9)6-10;1-21-13-14-6-9(12(19)20)11(17-13)16-8-3-2-7-5-15-18-10(7)4-8;1-2-13-6(12)4-3-10-7(9)11-5(4)8;1-2-13-6(11)4-3-9-7(12)10-5(4)8;8-6-2-1-5-4-9-10-7(5)3-6;6-3-2(4(9)10)1-7-5(11)8-3/h3-4,6-9,14H,5H2,1-2H3,(H2,19,27)(H2,20,28)(H,22,26)(H2,21,23,24,25);4-8H,3H2,1-2H3,(H,17,20)(H,16,18,19);2-6H,1H3,(H,15,18)(H,19,20)(H,14,16,17);3H,2H2,1H3;3H,2H2,1H3,(H,9,10,12);1-4H,8H2,(H,9,10);1H,(H,9,10)(H,7,8,11)/t14-;;;;;;/m1....../s1
• InChIKey: JVNCWZBOQPEOBI-YEYOTXFRSA-N
• XLogP: 10.85
• TPSA: 623.16 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 33
• Rotatable Bonds: 22
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1744.48
LogP ≤ 5	10.85
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-(1H-indazol-6-ylamino)pyrimidine-5-carboxamide;6-chloro-2-oxo-1H-pyrimidine-5-carboxylic acid;ethyl 6-chloro-2-oxo-1H-pyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate;ethyl 4-(1H-indazol-6-ylamino)-2-methylsulfanylpyrimidine-5-carboxylate;1H-indazol-6-amine;4-(1H-indazol-6-ylamino)-2-methylsulfanylpyrimidine-5-carboxylic acid?

The IUPAC name of 2-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-(1H-indazol-6-ylamino)pyrimidine-5-carboxamide;6-chloro-2-oxo-1H-pyrimidine-5-carboxylic acid;ethyl 6-chloro-2-oxo-1H-pyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate;ethyl 4-(1H-indazol-6-ylamino)-2-methylsulfanylpyrimidine-5-carboxylate;1H-indazol-6-amine;4-(1H-indazol-6-ylamino)-2-methylsulfanylpyrimidine-5-carboxylic acid (CID 159036489) is 2-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-(1H-indazol-6-ylamino)pyrimidine-5-carboxamide;6-chloro-2-oxo-1H-pyrimidine-5-carboxylic acid;ethyl 6-chloro-2-oxo-1H-pyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate;ethyl 4-(1H-indazol-6-ylamino)-2-methylsulfanylpyrimidine-5-carboxylate;1H-indazol-6-amine;4-(1H-indazol-6-ylamino)-2-methylsulfanylpyrimidine-5-carboxylic acid.

What is the SMILES notation for 2-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-(1H-indazol-6-ylamino)pyrimidine-5-carboxamide;6-chloro-2-oxo-1H-pyrimidine-5-carboxylic acid;ethyl 6-chloro-2-oxo-1H-pyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate;ethyl 4-(1H-indazol-6-ylamino)-2-methylsulfanylpyrimidine-5-carboxylate;1H-indazol-6-amine;4-(1H-indazol-6-ylamino)-2-methylsulfanylpyrimidine-5-carboxylic acid?

The canonical SMILES for 2-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-(1H-indazol-6-ylamino)pyrimidine-5-carboxamide;6-chloro-2-oxo-1H-pyrimidine-5-carboxylic acid;ethyl 6-chloro-2-oxo-1H-pyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate;ethyl 4-(1H-indazol-6-ylamino)-2-methylsulfanylpyrimidine-5-carboxylate;1H-indazol-6-amine;4-(1H-indazol-6-ylamino)-2-methylsulfanylpyrimidine-5-carboxylic acid is CC(C)C[C@@H](Nc1ncc(C(N)=O)c(Nc2ccc3cn[nH]c3c2)n1)C(N)=O.CCOC(=O)c1cnc(=O)[nH]c1Cl.CCOC(=O)c1cnc(Cl)nc1Cl.CCOC(=O)c1cnc(SC)nc1Nc1ccc2cn[nH]c2c1.CSc1ncc(C(=O)O)c(Nc2ccc3cn[nH]c3c2)n1.Nc1ccc2cn[nH]c2c1.O=C(O)c1cnc(=O)[nH]c1Cl.

What is the InChIKey of 2-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-(1H-indazol-6-ylamino)pyrimidine-5-carboxamide;6-chloro-2-oxo-1H-pyrimidine-5-carboxylic acid;ethyl 6-chloro-2-oxo-1H-pyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate;ethyl 4-(1H-indazol-6-ylamino)-2-methylsulfanylpyrimidine-5-carboxylate;1H-indazol-6-amine;4-(1H-indazol-6-ylamino)-2-methylsulfanylpyrimidine-5-carboxylic acid?

The InChIKey is JVNCWZBOQPEOBI-YEYOTXFRSA-N. The full InChI is InChI=1S/C18H22N8O2.C15H15N5O2S.C13H11N5O2S.C7H6Cl2N2O2.C7H7ClN2O3.C7H7N3.C5H3ClN2O3/c1-9(2)5-14(16(20)28)24-18-21-8-12(15(19)27)17(25-18)23-11-4-3-10-7-22-26-13(10)6-11;1-3-22-14(21)11-8-16-15(23-2)19-13(11)18-10-5-4-9-7-17-20-12(9)6-10;1-21-13-14-6-9(12(19)20)11(17-13)16-8-3-2-7-5-15-18-10(7)4-8;1-2-13-6(12)4-3-10-7(9)11-5(4)8;1-2-13-6(11)4-3-9-7(12)10-5(4)8;8-6-2-1-5-4-9-10-7(5)3-6;6-3-2(4(9)10)1-7-5(11)8-3/h3-4,6-9,14H,5H2,1-2H3,(H2,19,27)(H2,20,28)(H,22,26)(H2,21,23,24,25);4-8H,3H2,1-2H3,(H,17,20)(H,16,18,19);2-6H,1H3,(H,15,18)(H,19,20)(H,14,16,17);3H,2H2,1H3;3H,2H2,1H3,(H,9,10,12);1-4H,8H2,(H,9,10);1H,(H,9,10)(H,7,8,11)/t14-;;;;;;/m1....../s1.

What are the key properties of 2-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-(1H-indazol-6-ylamino)pyrimidine-5-carboxamide;6-chloro-2-oxo-1H-pyrimidine-5-carboxylic acid;ethyl 6-chloro-2-oxo-1H-pyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate;ethyl 4-(1H-indazol-6-ylamino)-2-methylsulfanylpyrimidine-5-carboxylate;1H-indazol-6-amine;4-(1H-indazol-6-ylamino)-2-methylsulfanylpyrimidine-5-carboxylic acid?

2-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-(1H-indazol-6-ylamino)pyrimidine-5-carboxamide;6-chloro-2-oxo-1H-pyrimidine-5-carboxylic acid;ethyl 6-chloro-2-oxo-1H-pyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate;ethyl 4-(1H-indazol-6-ylamino)-2-methylsulfanylpyrimidine-5-carboxylate;1H-indazol-6-amine;4-(1H-indazol-6-ylamino)-2-methylsulfanylpyrimidine-5-carboxylic acid has a molecular weight of 1744.48 g/mol, XLogP of 10.85, 22 rotatable bonds, 15 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-(1H-indazol-6-ylamino)pyrimidine-5-carboxamide;6-chloro-2-oxo-1H-pyrimidine-5-carboxylic acid;ethyl 6-chloro-2-oxo-1H-pyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate;ethyl 4-(1H-indazol-6-ylamino)-2-methylsulfanylpyrimidine-5-carboxylate;1H-indazol-6-amine;4-(1H-indazol-6-ylamino)-2-methylsulfanylpyrimidine-5-carboxylic acid is sourced from PubChem (CID 159036489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).