N-[(2S)-1-amino-3-(1H-indol-3-yl)propan-2-yl]-2-[2-(methylamino)pyrimidin-4-yl]-1,3-thiazole-5-carboxamide

C20H21N7OS — CID 53251998

IUPACN-[(2S)-1-amino-3-(1H-indol-3-yl)propan-2-yl]-2-[2-(methylamino)pyrimidin-4-yl]-1,3-thiazole-5-carboxamide
SMILESCNc1nccc(-c2ncc(C(=O)N[C@H](CN)Cc3c[nH]c4ccccc34)s2)n1
InChIInChI=1S/C20H21N7OS/c1-22-20-23-7-6-16(27-20)19-25-11-17(29-19)18(28)26-13(9-21)8-12-10-24-15-5-3-2-4-14(12)15/h2-7,10-11,13,24H,8-9,21H2,1H3,(H,26,28)(H,22,23,27)/t13-/m0/s1
InChIKeyXNVIWQOJBFGXCZ-ZDUSSCGKSA-N
MW407.50 g/mol
LogP2.42
Rot. Bonds7

About N-[(2S)-1-amino-3-(1H-indol-3-yl)propan-2-yl]-2-[2-(methylamino)pyrimidin-4-yl]-1,3-thiazole-5-carboxamide

N-[(2S)-1-amino-3-(1H-indol-3-yl)propan-2-yl]-2-[2-(methylamino)pyrimidin-4-yl]-1,3-thiazole-5-carboxamide (PubChem CID 53251998) has the molecular formula C20H21N7OS and a molecular weight of 407.50 g/mol. Its IUPAC name is N-[(2S)-1-amino-3-(1H-indol-3-yl)propan-2-yl]-2-[2-(methylamino)pyrimidin-4-yl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-amino-3-(1H-indol-3-yl)propan-2-yl]-2-[2-(methylamino)pyrimidin-4-yl]-1,3-thiazole-5-carboxamide
PubChem CID53251998
Molecular FormulaC20H21N7OS
Molecular Weight407.50 g/mol
Exact Mass407.15
IUPAC NameN-[(2S)-1-amino-3-(1H-indol-3-yl)propan-2-yl]-2-[2-(methylamino)pyrimidin-4-yl]-1,3-thiazole-5-carboxamide
SMILESCNc1nccc(-c2ncc(C(=O)N[C@H](CN)Cc3c[nH]c4ccccc34)s2)n1
InChIInChI=1S/C20H21N7OS/c1-22-20-23-7-6-16(27-20)19-25-11-17(29-19)18(28)26-13(9-21)8-12-10-24-15-5-3-2-4-14(12)15/h2-7,10-11,13,24H,8-9,21H2,1H3,(H,26,28)(H,22,23,27)/t13-/m0/s1
InChIKeyXNVIWQOJBFGXCZ-ZDUSSCGKSA-N
XLogP2.42
TPSA121.61 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.50
LogP ≤ 52.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-amino-3-(1H-indol-3-yl)propan-2-yl]-2-[2-(methylamino)pyrimidin-4-yl]-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[(2S)-1-amino-3-(1H-indol-3-yl)propan-2-yl]-2-[2-(methylamino)pyrimidin-4-yl]-1,3-thiazole-5-carboxamide (CID 53251998) is N-[(2S)-1-amino-3-(1H-indol-3-yl)propan-2-yl]-2-[2-(methylamino)pyrimidin-4-yl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[(2S)-1-amino-3-(1H-indol-3-yl)propan-2-yl]-2-[2-(methylamino)pyrimidin-4-yl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[(2S)-1-amino-3-(1H-indol-3-yl)propan-2-yl]-2-[2-(methylamino)pyrimidin-4-yl]-1,3-thiazole-5-carboxamide is CNc1nccc(-c2ncc(C(=O)N[C@H](CN)Cc3c[nH]c4ccccc34)s2)n1.
What is the InChIKey of N-[(2S)-1-amino-3-(1H-indol-3-yl)propan-2-yl]-2-[2-(methylamino)pyrimidin-4-yl]-1,3-thiazole-5-carboxamide?
The InChIKey is XNVIWQOJBFGXCZ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H21N7OS/c1-22-20-23-7-6-16(27-20)19-25-11-17(29-19)18(28)26-13(9-21)8-12-10-24-15-5-3-2-4-14(12)15/h2-7,10-11,13,24H,8-9,21H2,1H3,(H,26,28)(H,22,23,27)/t13-/m0/s1.
What are the key properties of N-[(2S)-1-amino-3-(1H-indol-3-yl)propan-2-yl]-2-[2-(methylamino)pyrimidin-4-yl]-1,3-thiazole-5-carboxamide?
N-[(2S)-1-amino-3-(1H-indol-3-yl)propan-2-yl]-2-[2-(methylamino)pyrimidin-4-yl]-1,3-thiazole-5-carboxamide has a molecular weight of 407.50 g/mol, XLogP of 2.42, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-amino-3-(1H-indol-3-yl)propan-2-yl]-2-[2-(methylamino)pyrimidin-4-yl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 53251998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).