2-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-4-(1H-indazol-4-ylamino)pyrimidine-5-carboxamide

C18H22N8O2 — CID 67002554

IUPAC2-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-4-(1H-indazol-4-ylamino)pyrimidine-5-carboxamide
SMILESCC(C)CC(Nc1ncc(C(N)=O)c(Nc2cccc3[nH]ncc23)n1)C(N)=O
InChIInChI=1S/C18H22N8O2/c1-9(2)6-14(16(20)28)24-18-21-7-11(15(19)27)17(25-18)23-12-4-3-5-13-10(12)8-22-26-13/h3-5,7-9,14H,6H2,1-2H3,(H2,19,27)(H2,20,28)(H,22,26)(H2,21,23,24,25)
InChIKeyXIDIHSUXVNIEQZ-UHFFFAOYSA-N
MW382.43 g/mol
LogP1.51
Rot. Bonds8

About 2-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-4-(1H-indazol-4-ylamino)pyrimidine-5-carboxamide

2-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-4-(1H-indazol-4-ylamino)pyrimidine-5-carboxamide (PubChem CID 67002554) has the molecular formula C18H22N8O2 and a molecular weight of 382.43 g/mol. Its IUPAC name is 2-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-4-(1H-indazol-4-ylamino)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-4-(1H-indazol-4-ylamino)pyrimidine-5-carboxamide
PubChem CID67002554
Molecular FormulaC18H22N8O2
Molecular Weight382.43 g/mol
Exact Mass382.19
IUPAC Name2-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-4-(1H-indazol-4-ylamino)pyrimidine-5-carboxamide
SMILESCC(C)CC(Nc1ncc(C(N)=O)c(Nc2cccc3[nH]ncc23)n1)C(N)=O
InChIInChI=1S/C18H22N8O2/c1-9(2)6-14(16(20)28)24-18-21-7-11(15(19)27)17(25-18)23-12-4-3-5-13-10(12)8-22-26-13/h3-5,7-9,14H,6H2,1-2H3,(H2,19,27)(H2,20,28)(H,22,26)(H2,21,23,24,25)
InChIKeyXIDIHSUXVNIEQZ-UHFFFAOYSA-N
XLogP1.51
TPSA164.70 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.43
LogP ≤ 51.51
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-4-(1H-indazol-4-ylamino)pyrimidine-5-carboxamide?
The IUPAC name of 2-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-4-(1H-indazol-4-ylamino)pyrimidine-5-carboxamide (CID 67002554) is 2-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-4-(1H-indazol-4-ylamino)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-4-(1H-indazol-4-ylamino)pyrimidine-5-carboxamide?
The canonical SMILES for 2-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-4-(1H-indazol-4-ylamino)pyrimidine-5-carboxamide is CC(C)CC(Nc1ncc(C(N)=O)c(Nc2cccc3[nH]ncc23)n1)C(N)=O.
What is the InChIKey of 2-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-4-(1H-indazol-4-ylamino)pyrimidine-5-carboxamide?
The InChIKey is XIDIHSUXVNIEQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N8O2/c1-9(2)6-14(16(20)28)24-18-21-7-11(15(19)27)17(25-18)23-12-4-3-5-13-10(12)8-22-26-13/h3-5,7-9,14H,6H2,1-2H3,(H2,19,27)(H2,20,28)(H,22,26)(H2,21,23,24,25).
What are the key properties of 2-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-4-(1H-indazol-4-ylamino)pyrimidine-5-carboxamide?
2-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-4-(1H-indazol-4-ylamino)pyrimidine-5-carboxamide has a molecular weight of 382.43 g/mol, XLogP of 1.51, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-4-(1H-indazol-4-ylamino)pyrimidine-5-carboxamide is sourced from PubChem (CID 67002554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).