(2S)-2-(methylamino)-N-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethyl]propanamide

C20H25N7OS — CID 155589680

IUPAC(2S)-2-(methylamino)-N-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethyl]propanamide
SMILESCN[C@@H](C)C(=O)NCCNc1cc(Nc2ncc(-c3ccccc3)s2)nc(C)n1
InChIInChI=1S/C20H25N7OS/c1-13(21-3)19(28)23-10-9-22-17-11-18(26-14(2)25-17)27-20-24-12-16(29-20)15-7-5-4-6-8-15/h4-8,11-13,21H,9-10H2,1-3H3,(H,23,28)(H2,22,24,25,26,27)/t13-/m0/s1
InChIKeyBDAWPWNZTYZNKZ-ZDUSSCGKSA-N
MW411.54 g/mol
LogP2.79
Rot. Bonds9

About (2S)-2-(methylamino)-N-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethyl]propanamide

(2S)-2-(methylamino)-N-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethyl]propanamide (PubChem CID 155589680) has the molecular formula C20H25N7OS and a molecular weight of 411.54 g/mol. Its IUPAC name is (2S)-2-(methylamino)-N-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethyl]propanamide.

Molecular Properties

Compound Name(2S)-2-(methylamino)-N-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethyl]propanamide
PubChem CID155589680
Molecular FormulaC20H25N7OS
Molecular Weight411.54 g/mol
Exact Mass411.18
IUPAC Name(2S)-2-(methylamino)-N-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethyl]propanamide
SMILESCN[C@@H](C)C(=O)NCCNc1cc(Nc2ncc(-c3ccccc3)s2)nc(C)n1
InChIInChI=1S/C20H25N7OS/c1-13(21-3)19(28)23-10-9-22-17-11-18(26-14(2)25-17)27-20-24-12-16(29-20)15-7-5-4-6-8-15/h4-8,11-13,21H,9-10H2,1-3H3,(H,23,28)(H2,22,24,25,26,27)/t13-/m0/s1
InChIKeyBDAWPWNZTYZNKZ-ZDUSSCGKSA-N
XLogP2.79
TPSA103.86 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.54
LogP ≤ 52.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(methylamino)-N-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethyl]propanamide?
The IUPAC name of (2S)-2-(methylamino)-N-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethyl]propanamide (CID 155589680) is (2S)-2-(methylamino)-N-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethyl]propanamide.
What is the SMILES notation for (2S)-2-(methylamino)-N-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethyl]propanamide?
The canonical SMILES for (2S)-2-(methylamino)-N-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethyl]propanamide is CN[C@@H](C)C(=O)NCCNc1cc(Nc2ncc(-c3ccccc3)s2)nc(C)n1.
What is the InChIKey of (2S)-2-(methylamino)-N-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethyl]propanamide?
The InChIKey is BDAWPWNZTYZNKZ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H25N7OS/c1-13(21-3)19(28)23-10-9-22-17-11-18(26-14(2)25-17)27-20-24-12-16(29-20)15-7-5-4-6-8-15/h4-8,11-13,21H,9-10H2,1-3H3,(H,23,28)(H2,22,24,25,26,27)/t13-/m0/s1.
What are the key properties of (2S)-2-(methylamino)-N-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethyl]propanamide?
(2S)-2-(methylamino)-N-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethyl]propanamide has a molecular weight of 411.54 g/mol, XLogP of 2.79, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(methylamino)-N-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethyl]propanamide is sourced from PubChem (CID 155589680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).