N-[2-methoxy-5-[6-methyl-7-[[4-[(2S)-2-methylpyrrolidin-1-yl]piperidin-1-yl]methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-3-pyridinyl]methanesulfonamide

C29H41N7O4S2 — CID 122432350

IUPACN-[2-methoxy-5-[6-methyl-7-[[4-[(2S)-2-methylpyrrolidin-1-yl]piperidin-1-yl]methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-3-pyridinyl]methanesulfonamide
SMILESCOc1ncc(-c2nc(N3CCOCC3)nc3c(CN4CCC(N5CCC[C@@H]5C)CC4)c(C)sc23)cc1NS(C)(=O)=O
InChIInChI=1S/C29H41N7O4S2/c1-19-6-5-9-36(19)22-7-10-34(11-8-22)18-23-20(2)41-27-25(31-29(32-26(23)27)35-12-14-40-15-13-35)21-16-24(33-42(4,37)38)28(39-3)30-17-21/h16-17,19,22,33H,5-15,18H2,1-4H3/t19-/m0/s1
InChIKeyVYUMAJQRXBYZIW-IBGZPJMESA-N
MW615.83 g/mol
LogP3.73
Rot. Bonds8

About N-[2-methoxy-5-[6-methyl-7-[[4-[(2S)-2-methylpyrrolidin-1-yl]piperidin-1-yl]methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-3-pyridinyl]methanesulfonamide

N-[2-methoxy-5-[6-methyl-7-[[4-[(2S)-2-methylpyrrolidin-1-yl]piperidin-1-yl]methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-3-pyridinyl]methanesulfonamide (PubChem CID 122432350) has the molecular formula C29H41N7O4S2 and a molecular weight of 615.83 g/mol. Its IUPAC name is N-[2-methoxy-5-[6-methyl-7-[[4-[(2S)-2-methylpyrrolidin-1-yl]piperidin-1-yl]methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-3-pyridinyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-methoxy-5-[6-methyl-7-[[4-[(2S)-2-methylpyrrolidin-1-yl]piperidin-1-yl]methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-3-pyridinyl]methanesulfonamide
PubChem CID122432350
Molecular FormulaC29H41N7O4S2
Molecular Weight615.83 g/mol
Exact Mass615.27
IUPAC NameN-[2-methoxy-5-[6-methyl-7-[[4-[(2S)-2-methylpyrrolidin-1-yl]piperidin-1-yl]methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-3-pyridinyl]methanesulfonamide
SMILESCOc1ncc(-c2nc(N3CCOCC3)nc3c(CN4CCC(N5CCC[C@@H]5C)CC4)c(C)sc23)cc1NS(C)(=O)=O
InChIInChI=1S/C29H41N7O4S2/c1-19-6-5-9-36(19)22-7-10-34(11-8-22)18-23-20(2)41-27-25(31-29(32-26(23)27)35-12-14-40-15-13-35)21-16-24(33-42(4,37)38)28(39-3)30-17-21/h16-17,19,22,33H,5-15,18H2,1-4H3/t19-/m0/s1
InChIKeyVYUMAJQRXBYZIW-IBGZPJMESA-N
XLogP3.73
TPSA113.02 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.83
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of N-[2-methoxy-5-[6-methyl-7-[[4-[(2S)-2-methylpyrrolidin-1-yl]piperidin-1-yl]methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-3-pyridinyl]methanesulfonamide?
The IUPAC name of N-[2-methoxy-5-[6-methyl-7-[[4-[(2S)-2-methylpyrrolidin-1-yl]piperidin-1-yl]methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-3-pyridinyl]methanesulfonamide (CID 122432350) is N-[2-methoxy-5-[6-methyl-7-[[4-[(2S)-2-methylpyrrolidin-1-yl]piperidin-1-yl]methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-3-pyridinyl]methanesulfonamide.
What is the SMILES notation for N-[2-methoxy-5-[6-methyl-7-[[4-[(2S)-2-methylpyrrolidin-1-yl]piperidin-1-yl]methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-3-pyridinyl]methanesulfonamide?
The canonical SMILES for N-[2-methoxy-5-[6-methyl-7-[[4-[(2S)-2-methylpyrrolidin-1-yl]piperidin-1-yl]methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-3-pyridinyl]methanesulfonamide is COc1ncc(-c2nc(N3CCOCC3)nc3c(CN4CCC(N5CCC[C@@H]5C)CC4)c(C)sc23)cc1NS(C)(=O)=O.
What is the InChIKey of N-[2-methoxy-5-[6-methyl-7-[[4-[(2S)-2-methylpyrrolidin-1-yl]piperidin-1-yl]methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-3-pyridinyl]methanesulfonamide?
The InChIKey is VYUMAJQRXBYZIW-IBGZPJMESA-N. The full InChI is InChI=1S/C29H41N7O4S2/c1-19-6-5-9-36(19)22-7-10-34(11-8-22)18-23-20(2)41-27-25(31-29(32-26(23)27)35-12-14-40-15-13-35)21-16-24(33-42(4,37)38)28(39-3)30-17-21/h16-17,19,22,33H,5-15,18H2,1-4H3/t19-/m0/s1.
What are the key properties of N-[2-methoxy-5-[6-methyl-7-[[4-[(2S)-2-methylpyrrolidin-1-yl]piperidin-1-yl]methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-3-pyridinyl]methanesulfonamide?
N-[2-methoxy-5-[6-methyl-7-[[4-[(2S)-2-methylpyrrolidin-1-yl]piperidin-1-yl]methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-3-pyridinyl]methanesulfonamide has a molecular weight of 615.83 g/mol, XLogP of 3.73, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methoxy-5-[6-methyl-7-[[4-[(2S)-2-methylpyrrolidin-1-yl]piperidin-1-yl]methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-3-pyridinyl]methanesulfonamide is sourced from PubChem (CID 122432350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).