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

C29H41N7O5S2 — CID 122432392

IUPACN-[5-[7-[[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]methyl]-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-2-methoxy-3-pyridinyl]methanesulfonamide
SMILESCOc1ncc(-c2nc(N3CCOCC3)nc3c(CN4CCC(N5CCC[C@H]5CO)CC4)c(C)sc23)cc1NS(C)(=O)=O
InChIInChI=1S/C29H41N7O5S2/c1-19-23(17-34-9-6-21(7-10-34)36-8-4-5-22(36)18-37)26-27(42-19)25(31-29(32-26)35-11-13-41-14-12-35)20-15-24(33-43(3,38)39)28(40-2)30-16-20/h15-16,21-22,33,37H,4-14,17-18H2,1-3H3/t22-/m0/s1
InChIKeyHFIUHRAQSIVLRP-QFIPXVFZSA-N
MW631.83 g/mol
LogP2.70
Rot. Bonds9

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

N-[5-[7-[[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]methyl]-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-2-methoxy-3-pyridinyl]methanesulfonamide (PubChem CID 122432392) has the molecular formula C29H41N7O5S2 and a molecular weight of 631.83 g/mol. Its IUPAC name is N-[5-[7-[[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]methyl]-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-2-methoxy-3-pyridinyl]methanesulfonamide.

Molecular Properties

Compound NameN-[5-[7-[[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]methyl]-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-2-methoxy-3-pyridinyl]methanesulfonamide
PubChem CID122432392
Molecular FormulaC29H41N7O5S2
Molecular Weight631.83 g/mol
Exact Mass631.26
IUPAC NameN-[5-[7-[[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]methyl]-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-2-methoxy-3-pyridinyl]methanesulfonamide
SMILESCOc1ncc(-c2nc(N3CCOCC3)nc3c(CN4CCC(N5CCC[C@H]5CO)CC4)c(C)sc23)cc1NS(C)(=O)=O
InChIInChI=1S/C29H41N7O5S2/c1-19-23(17-34-9-6-21(7-10-34)36-8-4-5-22(36)18-37)26-27(42-19)25(31-29(32-26)35-11-13-41-14-12-35)20-15-24(33-43(3,38)39)28(40-2)30-16-20/h15-16,21-22,33,37H,4-14,17-18H2,1-3H3/t22-/m0/s1
InChIKeyHFIUHRAQSIVLRP-QFIPXVFZSA-N
XLogP2.70
TPSA133.25 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.83
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of N-[5-[7-[[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]methyl]-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-2-methoxy-3-pyridinyl]methanesulfonamide?
The IUPAC name of N-[5-[7-[[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]methyl]-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-2-methoxy-3-pyridinyl]methanesulfonamide (CID 122432392) is N-[5-[7-[[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]methyl]-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-2-methoxy-3-pyridinyl]methanesulfonamide.
What is the SMILES notation for N-[5-[7-[[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]methyl]-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-2-methoxy-3-pyridinyl]methanesulfonamide?
The canonical SMILES for N-[5-[7-[[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]methyl]-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-2-methoxy-3-pyridinyl]methanesulfonamide is COc1ncc(-c2nc(N3CCOCC3)nc3c(CN4CCC(N5CCC[C@H]5CO)CC4)c(C)sc23)cc1NS(C)(=O)=O.
What is the InChIKey of N-[5-[7-[[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]methyl]-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-2-methoxy-3-pyridinyl]methanesulfonamide?
The InChIKey is HFIUHRAQSIVLRP-QFIPXVFZSA-N. The full InChI is InChI=1S/C29H41N7O5S2/c1-19-23(17-34-9-6-21(7-10-34)36-8-4-5-22(36)18-37)26-27(42-19)25(31-29(32-26)35-11-13-41-14-12-35)20-15-24(33-43(3,38)39)28(40-2)30-16-20/h15-16,21-22,33,37H,4-14,17-18H2,1-3H3/t22-/m0/s1.
What are the key properties of N-[5-[7-[[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]methyl]-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-2-methoxy-3-pyridinyl]methanesulfonamide?
N-[5-[7-[[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]methyl]-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-2-methoxy-3-pyridinyl]methanesulfonamide has a molecular weight of 631.83 g/mol, XLogP of 2.70, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[7-[[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]methyl]-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-2-methoxy-3-pyridinyl]methanesulfonamide is sourced from PubChem (CID 122432392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).