1-[4-[[3-[7-[3-[(2S)-2-methylpyrrolidin-1-yl]anilino]-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]phenyl]methylamino]piperidin-1-yl]ethanone

C30H35N7OS — CID 121481007

IUPAC1-[4-[[3-[7-[3-[(2S)-2-methylpyrrolidin-1-yl]anilino]-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]phenyl]methylamino]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(NCc2cccc(-c3nc(Nc4cccc(N5CCC[C@@H]5C)c4)c4ncsc4n3)c2)CC1
InChIInChI=1S/C30H35N7OS/c1-20-6-5-13-37(20)26-10-4-9-25(17-26)33-29-27-30(39-19-32-27)35-28(34-29)23-8-3-7-22(16-23)18-31-24-11-14-36(15-12-24)21(2)38/h3-4,7-10,16-17,19-20,24,31H,5-6,11-15,18H2,1-2H3,(H,33,34,35)/t20-/m0/s1
InChIKeyBYMVABCDUQFLIK-FQEVSTJZSA-N
MW541.73 g/mol
LogP5.59
Rot. Bonds7

About 1-[4-[[3-[7-[3-[(2S)-2-methylpyrrolidin-1-yl]anilino]-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]phenyl]methylamino]piperidin-1-yl]ethanone

1-[4-[[3-[7-[3-[(2S)-2-methylpyrrolidin-1-yl]anilino]-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]phenyl]methylamino]piperidin-1-yl]ethanone (PubChem CID 121481007) has the molecular formula C30H35N7OS and a molecular weight of 541.73 g/mol. Its IUPAC name is 1-[4-[[3-[7-[3-[(2S)-2-methylpyrrolidin-1-yl]anilino]-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]phenyl]methylamino]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[[3-[7-[3-[(2S)-2-methylpyrrolidin-1-yl]anilino]-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]phenyl]methylamino]piperidin-1-yl]ethanone
PubChem CID121481007
Molecular FormulaC30H35N7OS
Molecular Weight541.73 g/mol
Exact Mass541.26
IUPAC Name1-[4-[[3-[7-[3-[(2S)-2-methylpyrrolidin-1-yl]anilino]-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]phenyl]methylamino]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(NCc2cccc(-c3nc(Nc4cccc(N5CCC[C@@H]5C)c4)c4ncsc4n3)c2)CC1
InChIInChI=1S/C30H35N7OS/c1-20-6-5-13-37(20)26-10-4-9-25(17-26)33-29-27-30(39-19-32-27)35-28(34-29)23-8-3-7-22(16-23)18-31-24-11-14-36(15-12-24)21(2)38/h3-4,7-10,16-17,19-20,24,31H,5-6,11-15,18H2,1-2H3,(H,33,34,35)/t20-/m0/s1
InChIKeyBYMVABCDUQFLIK-FQEVSTJZSA-N
XLogP5.59
TPSA86.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.73
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[4-[[3-[7-[3-[(2S)-2-methylpyrrolidin-1-yl]anilino]-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]phenyl]methylamino]piperidin-1-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[3-[7-[3-[(2S)-2-methylpyrrolidin-1-yl]anilino]-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]phenyl]methylamino]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[[3-[7-[3-[(2S)-2-methylpyrrolidin-1-yl]anilino]-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]phenyl]methylamino]piperidin-1-yl]ethanone (CID 121481007) is 1-[4-[[3-[7-[3-[(2S)-2-methylpyrrolidin-1-yl]anilino]-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]phenyl]methylamino]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[[3-[7-[3-[(2S)-2-methylpyrrolidin-1-yl]anilino]-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]phenyl]methylamino]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[[3-[7-[3-[(2S)-2-methylpyrrolidin-1-yl]anilino]-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]phenyl]methylamino]piperidin-1-yl]ethanone is CC(=O)N1CCC(NCc2cccc(-c3nc(Nc4cccc(N5CCC[C@@H]5C)c4)c4ncsc4n3)c2)CC1.
What is the InChIKey of 1-[4-[[3-[7-[3-[(2S)-2-methylpyrrolidin-1-yl]anilino]-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]phenyl]methylamino]piperidin-1-yl]ethanone?
The InChIKey is BYMVABCDUQFLIK-FQEVSTJZSA-N. The full InChI is InChI=1S/C30H35N7OS/c1-20-6-5-13-37(20)26-10-4-9-25(17-26)33-29-27-30(39-19-32-27)35-28(34-29)23-8-3-7-22(16-23)18-31-24-11-14-36(15-12-24)21(2)38/h3-4,7-10,16-17,19-20,24,31H,5-6,11-15,18H2,1-2H3,(H,33,34,35)/t20-/m0/s1.
What are the key properties of 1-[4-[[3-[7-[3-[(2S)-2-methylpyrrolidin-1-yl]anilino]-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]phenyl]methylamino]piperidin-1-yl]ethanone?
1-[4-[[3-[7-[3-[(2S)-2-methylpyrrolidin-1-yl]anilino]-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]phenyl]methylamino]piperidin-1-yl]ethanone has a molecular weight of 541.73 g/mol, XLogP of 5.59, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[3-[7-[3-[(2S)-2-methylpyrrolidin-1-yl]anilino]-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]phenyl]methylamino]piperidin-1-yl]ethanone is sourced from PubChem (CID 121481007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).