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

C19H29N7OS — CID 155589705

IUPAC(2S)-N-[2-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]ethyl]-2-(methylamino)propanamide
SMILESCCc1nc(NCCNC(=O)[C@H](C)NC)cc(Nc2ncc(C3CCC3)s2)n1
InChIInChI=1S/C19H29N7OS/c1-4-15-24-16(21-8-9-22-18(27)12(2)20-3)10-17(25-15)26-19-23-11-14(28-19)13-6-5-7-13/h10-13,20H,4-9H2,1-3H3,(H,22,27)(H2,21,23,24,25,26)/t12-/m0/s1
InChIKeyCCXGZXCPCFOMOQ-LBPRGKRZSA-N
MW403.56 g/mol
LogP2.64
Rot. Bonds10

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

(2S)-N-[2-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]ethyl]-2-(methylamino)propanamide (PubChem CID 155589705) has the molecular formula C19H29N7OS and a molecular weight of 403.56 g/mol. Its IUPAC name is (2S)-N-[2-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]ethyl]-2-(methylamino)propanamide.

Molecular Properties

Compound Name(2S)-N-[2-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]ethyl]-2-(methylamino)propanamide
PubChem CID155589705
Molecular FormulaC19H29N7OS
Molecular Weight403.56 g/mol
Exact Mass403.22
IUPAC Name(2S)-N-[2-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]ethyl]-2-(methylamino)propanamide
SMILESCCc1nc(NCCNC(=O)[C@H](C)NC)cc(Nc2ncc(C3CCC3)s2)n1
InChIInChI=1S/C19H29N7OS/c1-4-15-24-16(21-8-9-22-18(27)12(2)20-3)10-17(25-15)26-19-23-11-14(28-19)13-6-5-7-13/h10-13,20H,4-9H2,1-3H3,(H,22,27)(H2,21,23,24,25,26)/t12-/m0/s1
InChIKeyCCXGZXCPCFOMOQ-LBPRGKRZSA-N
XLogP2.64
TPSA103.86 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.56
LogP ≤ 52.64
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)-N-[2-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]ethyl]-2-(methylamino)propanamide?
The IUPAC name of (2S)-N-[2-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]ethyl]-2-(methylamino)propanamide (CID 155589705) is (2S)-N-[2-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]ethyl]-2-(methylamino)propanamide.
What is the SMILES notation for (2S)-N-[2-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]ethyl]-2-(methylamino)propanamide?
The canonical SMILES for (2S)-N-[2-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]ethyl]-2-(methylamino)propanamide is CCc1nc(NCCNC(=O)[C@H](C)NC)cc(Nc2ncc(C3CCC3)s2)n1.
What is the InChIKey of (2S)-N-[2-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]ethyl]-2-(methylamino)propanamide?
The InChIKey is CCXGZXCPCFOMOQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H29N7OS/c1-4-15-24-16(21-8-9-22-18(27)12(2)20-3)10-17(25-15)26-19-23-11-14(28-19)13-6-5-7-13/h10-13,20H,4-9H2,1-3H3,(H,22,27)(H2,21,23,24,25,26)/t12-/m0/s1.
What are the key properties of (2S)-N-[2-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]ethyl]-2-(methylamino)propanamide?
(2S)-N-[2-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]ethyl]-2-(methylamino)propanamide has a molecular weight of 403.56 g/mol, XLogP of 2.64, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]ethyl]-2-(methylamino)propanamide is sourced from PubChem (CID 155589705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).