2-[[(2S)-2-aminopropyl]amino]-4-[3-[(5-chloro-1,3-thiazol-2-yl)methylcarbamoyl]anilino]pyrimidine-5-carboxamide

C19H21ClN8O2S — CID 59199826

IUPAC2-[[(2S)-2-aminopropyl]amino]-4-[3-[(5-chloro-1,3-thiazol-2-yl)methylcarbamoyl]anilino]pyrimidine-5-carboxamide
SMILESC[C@H](N)CNc1ncc(C(N)=O)c(Nc2cccc(C(=O)NCc3ncc(Cl)s3)c2)n1
InChIInChI=1S/C19H21ClN8O2S/c1-10(21)6-25-19-26-7-13(16(22)29)17(28-19)27-12-4-2-3-11(5-12)18(30)24-9-15-23-8-14(20)31-15/h2-5,7-8,10H,6,9,21H2,1H3,(H2,22,29)(H,24,30)(H2,25,26,27,28)/t10-/m0/s1
InChIKeyAWWJAFSSAKNZPF-JTQLQIEISA-N
MW460.95 g/mol
LogP2.12
Rot. Bonds9

About 2-[[(2S)-2-aminopropyl]amino]-4-[3-[(5-chloro-1,3-thiazol-2-yl)methylcarbamoyl]anilino]pyrimidine-5-carboxamide

2-[[(2S)-2-aminopropyl]amino]-4-[3-[(5-chloro-1,3-thiazol-2-yl)methylcarbamoyl]anilino]pyrimidine-5-carboxamide (PubChem CID 59199826) has the molecular formula C19H21ClN8O2S and a molecular weight of 460.95 g/mol. Its IUPAC name is 2-[[(2S)-2-aminopropyl]amino]-4-[3-[(5-chloro-1,3-thiazol-2-yl)methylcarbamoyl]anilino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[[(2S)-2-aminopropyl]amino]-4-[3-[(5-chloro-1,3-thiazol-2-yl)methylcarbamoyl]anilino]pyrimidine-5-carboxamide
PubChem CID59199826
Molecular FormulaC19H21ClN8O2S
Molecular Weight460.95 g/mol
Exact Mass460.12
IUPAC Name2-[[(2S)-2-aminopropyl]amino]-4-[3-[(5-chloro-1,3-thiazol-2-yl)methylcarbamoyl]anilino]pyrimidine-5-carboxamide
SMILESC[C@H](N)CNc1ncc(C(N)=O)c(Nc2cccc(C(=O)NCc3ncc(Cl)s3)c2)n1
InChIInChI=1S/C19H21ClN8O2S/c1-10(21)6-25-19-26-7-13(16(22)29)17(28-19)27-12-4-2-3-11(5-12)18(30)24-9-15-23-8-14(20)31-15/h2-5,7-8,10H,6,9,21H2,1H3,(H2,22,29)(H,24,30)(H2,25,26,27,28)/t10-/m0/s1
InChIKeyAWWJAFSSAKNZPF-JTQLQIEISA-N
XLogP2.12
TPSA160.94 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.95
LogP ≤ 52.12
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-aminopropyl]amino]-4-[3-[(5-chloro-1,3-thiazol-2-yl)methylcarbamoyl]anilino]pyrimidine-5-carboxamide?
The IUPAC name of 2-[[(2S)-2-aminopropyl]amino]-4-[3-[(5-chloro-1,3-thiazol-2-yl)methylcarbamoyl]anilino]pyrimidine-5-carboxamide (CID 59199826) is 2-[[(2S)-2-aminopropyl]amino]-4-[3-[(5-chloro-1,3-thiazol-2-yl)methylcarbamoyl]anilino]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[[(2S)-2-aminopropyl]amino]-4-[3-[(5-chloro-1,3-thiazol-2-yl)methylcarbamoyl]anilino]pyrimidine-5-carboxamide?
The canonical SMILES for 2-[[(2S)-2-aminopropyl]amino]-4-[3-[(5-chloro-1,3-thiazol-2-yl)methylcarbamoyl]anilino]pyrimidine-5-carboxamide is C[C@H](N)CNc1ncc(C(N)=O)c(Nc2cccc(C(=O)NCc3ncc(Cl)s3)c2)n1.
What is the InChIKey of 2-[[(2S)-2-aminopropyl]amino]-4-[3-[(5-chloro-1,3-thiazol-2-yl)methylcarbamoyl]anilino]pyrimidine-5-carboxamide?
The InChIKey is AWWJAFSSAKNZPF-JTQLQIEISA-N. The full InChI is InChI=1S/C19H21ClN8O2S/c1-10(21)6-25-19-26-7-13(16(22)29)17(28-19)27-12-4-2-3-11(5-12)18(30)24-9-15-23-8-14(20)31-15/h2-5,7-8,10H,6,9,21H2,1H3,(H2,22,29)(H,24,30)(H2,25,26,27,28)/t10-/m0/s1.
What are the key properties of 2-[[(2S)-2-aminopropyl]amino]-4-[3-[(5-chloro-1,3-thiazol-2-yl)methylcarbamoyl]anilino]pyrimidine-5-carboxamide?
2-[[(2S)-2-aminopropyl]amino]-4-[3-[(5-chloro-1,3-thiazol-2-yl)methylcarbamoyl]anilino]pyrimidine-5-carboxamide has a molecular weight of 460.95 g/mol, XLogP of 2.12, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-aminopropyl]amino]-4-[3-[(5-chloro-1,3-thiazol-2-yl)methylcarbamoyl]anilino]pyrimidine-5-carboxamide is sourced from PubChem (CID 59199826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).