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

C25H35N7O4S2 — CID 122428030

IUPACN-[2-methoxy-5-[6-methyl-7-[[4-(methylamino)piperidin-1-yl]methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-3-pyridinyl]methanesulfonamide
SMILESCNC1CCN(Cc2c(C)sc3c(-c4cnc(OC)c(NS(C)(=O)=O)c4)nc(N4CCOCC4)nc23)CC1
InChIInChI=1S/C25H35N7O4S2/c1-16-19(15-31-7-5-18(26-2)6-8-31)22-23(37-16)21(28-25(29-22)32-9-11-36-12-10-32)17-13-20(30-38(4,33)34)24(35-3)27-14-17/h13-14,18,26,30H,5-12,15H2,1-4H3
InChIKeyVBMTYCSRNMOERK-UHFFFAOYSA-N
MW561.73 g/mol
LogP2.46
Rot. Bonds8

About N-[2-methoxy-5-[6-methyl-7-[[4-(methylamino)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-(methylamino)piperidin-1-yl]methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-3-pyridinyl]methanesulfonamide (PubChem CID 122428030) has the molecular formula C25H35N7O4S2 and a molecular weight of 561.73 g/mol. Its IUPAC name is N-[2-methoxy-5-[6-methyl-7-[[4-(methylamino)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-(methylamino)piperidin-1-yl]methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-3-pyridinyl]methanesulfonamide
PubChem CID122428030
Molecular FormulaC25H35N7O4S2
Molecular Weight561.73 g/mol
Exact Mass561.22
IUPAC NameN-[2-methoxy-5-[6-methyl-7-[[4-(methylamino)piperidin-1-yl]methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-3-pyridinyl]methanesulfonamide
SMILESCNC1CCN(Cc2c(C)sc3c(-c4cnc(OC)c(NS(C)(=O)=O)c4)nc(N4CCOCC4)nc23)CC1
InChIInChI=1S/C25H35N7O4S2/c1-16-19(15-31-7-5-18(26-2)6-8-31)22-23(37-16)21(28-25(29-22)32-9-11-36-12-10-32)17-13-20(30-38(4,33)34)24(35-3)27-14-17/h13-14,18,26,30H,5-12,15H2,1-4H3
InChIKeyVBMTYCSRNMOERK-UHFFFAOYSA-N
XLogP2.46
TPSA121.81 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.73
LogP ≤ 52.46
H-Bond Donors ≤ 52
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-(methylamino)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-(methylamino)piperidin-1-yl]methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-3-pyridinyl]methanesulfonamide (CID 122428030) is N-[2-methoxy-5-[6-methyl-7-[[4-(methylamino)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-(methylamino)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-(methylamino)piperidin-1-yl]methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-3-pyridinyl]methanesulfonamide is CNC1CCN(Cc2c(C)sc3c(-c4cnc(OC)c(NS(C)(=O)=O)c4)nc(N4CCOCC4)nc23)CC1.
What is the InChIKey of N-[2-methoxy-5-[6-methyl-7-[[4-(methylamino)piperidin-1-yl]methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-3-pyridinyl]methanesulfonamide?
The InChIKey is VBMTYCSRNMOERK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N7O4S2/c1-16-19(15-31-7-5-18(26-2)6-8-31)22-23(37-16)21(28-25(29-22)32-9-11-36-12-10-32)17-13-20(30-38(4,33)34)24(35-3)27-14-17/h13-14,18,26,30H,5-12,15H2,1-4H3.
What are the key properties of N-[2-methoxy-5-[6-methyl-7-[[4-(methylamino)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-(methylamino)piperidin-1-yl]methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-3-pyridinyl]methanesulfonamide has a molecular weight of 561.73 g/mol, XLogP of 2.46, 8 rotatable bonds, 2 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-(methylamino)piperidin-1-yl]methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-3-pyridinyl]methanesulfonamide is sourced from PubChem (CID 122428030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).