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

C24H31N7O5S2 — CID 122427951

IUPACN-[5-[7-[(4-acetylpiperazin-1-yl)methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-2-methoxy-3-pyridinyl]methanesulfonamide
SMILESCOc1ncc(-c2nc(N3CCOCC3)nc3c(CN4CCN(C(C)=O)CC4)csc23)cc1NS(C)(=O)=O
InChIInChI=1S/C24H31N7O5S2/c1-16(32)30-6-4-29(5-7-30)14-18-15-37-22-20(26-24(27-21(18)22)31-8-10-36-11-9-31)17-12-19(28-38(3,33)34)23(35-2)25-13-17/h12-13,15,28H,4-11,14H2,1-3H3
InChIKeyPCHUNQCBHZMFJE-UHFFFAOYSA-N
MW561.69 g/mol
LogP1.63
Rot. Bonds7

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

N-[5-[7-[(4-acetylpiperazin-1-yl)methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-2-methoxy-3-pyridinyl]methanesulfonamide (PubChem CID 122427951) has the molecular formula C24H31N7O5S2 and a molecular weight of 561.69 g/mol. Its IUPAC name is N-[5-[7-[(4-acetylpiperazin-1-yl)methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-2-methoxy-3-pyridinyl]methanesulfonamide.

Molecular Properties

Compound NameN-[5-[7-[(4-acetylpiperazin-1-yl)methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-2-methoxy-3-pyridinyl]methanesulfonamide
PubChem CID122427951
Molecular FormulaC24H31N7O5S2
Molecular Weight561.69 g/mol
Exact Mass561.18
IUPAC NameN-[5-[7-[(4-acetylpiperazin-1-yl)methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-2-methoxy-3-pyridinyl]methanesulfonamide
SMILESCOc1ncc(-c2nc(N3CCOCC3)nc3c(CN4CCN(C(C)=O)CC4)csc23)cc1NS(C)(=O)=O
InChIInChI=1S/C24H31N7O5S2/c1-16(32)30-6-4-29(5-7-30)14-18-15-37-22-20(26-24(27-21(18)22)31-8-10-36-11-9-31)17-12-19(28-38(3,33)34)23(35-2)25-13-17/h12-13,15,28H,4-11,14H2,1-3H3
InChIKeyPCHUNQCBHZMFJE-UHFFFAOYSA-N
XLogP1.63
TPSA130.09 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.69
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze N-[5-[7-[(4-acetylpiperazin-1-yl)methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-2-methoxy-3-pyridinyl]methanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-[7-[(4-acetylpiperazin-1-yl)methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-2-methoxy-3-pyridinyl]methanesulfonamide?
The IUPAC name of N-[5-[7-[(4-acetylpiperazin-1-yl)methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-2-methoxy-3-pyridinyl]methanesulfonamide (CID 122427951) is N-[5-[7-[(4-acetylpiperazin-1-yl)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-acetylpiperazin-1-yl)methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-2-methoxy-3-pyridinyl]methanesulfonamide?
The canonical SMILES for N-[5-[7-[(4-acetylpiperazin-1-yl)methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-2-methoxy-3-pyridinyl]methanesulfonamide is COc1ncc(-c2nc(N3CCOCC3)nc3c(CN4CCN(C(C)=O)CC4)csc23)cc1NS(C)(=O)=O.
What is the InChIKey of N-[5-[7-[(4-acetylpiperazin-1-yl)methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-2-methoxy-3-pyridinyl]methanesulfonamide?
The InChIKey is PCHUNQCBHZMFJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N7O5S2/c1-16(32)30-6-4-29(5-7-30)14-18-15-37-22-20(26-24(27-21(18)22)31-8-10-36-11-9-31)17-12-19(28-38(3,33)34)23(35-2)25-13-17/h12-13,15,28H,4-11,14H2,1-3H3.
What are the key properties of N-[5-[7-[(4-acetylpiperazin-1-yl)methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-2-methoxy-3-pyridinyl]methanesulfonamide?
N-[5-[7-[(4-acetylpiperazin-1-yl)methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-2-methoxy-3-pyridinyl]methanesulfonamide has a molecular weight of 561.69 g/mol, XLogP of 1.63, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[7-[(4-acetylpiperazin-1-yl)methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-2-methoxy-3-pyridinyl]methanesulfonamide is sourced from PubChem (CID 122427951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).