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

C22H29N7O3S2 — CID 122428403

IUPACN-[5-[7-[(4-methylpiperazin-1-yl)methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-3-pyridinyl]methanesulfonamide
SMILESCN1CCN(Cc2csc3c(-c4cncc(NS(C)(=O)=O)c4)nc(N4CCOCC4)nc23)CC1
InChIInChI=1S/C22H29N7O3S2/c1-27-3-5-28(6-4-27)14-17-15-33-21-19(16-11-18(13-23-12-16)26-34(2,30)31)24-22(25-20(17)21)29-7-9-32-10-8-29/h11-13,15,26H,3-10,14H2,1-2H3
InChIKeyMJQWNBCGRTYDBT-UHFFFAOYSA-N
MW503.65 g/mol
LogP1.71
Rot. Bonds6

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

N-[5-[7-[(4-methylpiperazin-1-yl)methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-3-pyridinyl]methanesulfonamide (PubChem CID 122428403) has the molecular formula C22H29N7O3S2 and a molecular weight of 503.65 g/mol. Its IUPAC name is N-[5-[7-[(4-methylpiperazin-1-yl)methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-3-pyridinyl]methanesulfonamide.

Molecular Properties

Compound NameN-[5-[7-[(4-methylpiperazin-1-yl)methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-3-pyridinyl]methanesulfonamide
PubChem CID122428403
Molecular FormulaC22H29N7O3S2
Molecular Weight503.65 g/mol
Exact Mass503.18
IUPAC NameN-[5-[7-[(4-methylpiperazin-1-yl)methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-3-pyridinyl]methanesulfonamide
SMILESCN1CCN(Cc2csc3c(-c4cncc(NS(C)(=O)=O)c4)nc(N4CCOCC4)nc23)CC1
InChIInChI=1S/C22H29N7O3S2/c1-27-3-5-28(6-4-27)14-17-15-33-21-19(16-11-18(13-23-12-16)26-34(2,30)31)24-22(25-20(17)21)29-7-9-32-10-8-29/h11-13,15,26H,3-10,14H2,1-2H3
InChIKeyMJQWNBCGRTYDBT-UHFFFAOYSA-N
XLogP1.71
TPSA103.79 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.65
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[5-[7-[(4-methylpiperazin-1-yl)methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-3-pyridinyl]methanesulfonamide?
The IUPAC name of N-[5-[7-[(4-methylpiperazin-1-yl)methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-3-pyridinyl]methanesulfonamide (CID 122428403) is N-[5-[7-[(4-methylpiperazin-1-yl)methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-3-pyridinyl]methanesulfonamide.
What is the SMILES notation for N-[5-[7-[(4-methylpiperazin-1-yl)methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-3-pyridinyl]methanesulfonamide?
The canonical SMILES for N-[5-[7-[(4-methylpiperazin-1-yl)methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-3-pyridinyl]methanesulfonamide is CN1CCN(Cc2csc3c(-c4cncc(NS(C)(=O)=O)c4)nc(N4CCOCC4)nc23)CC1.
What is the InChIKey of N-[5-[7-[(4-methylpiperazin-1-yl)methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-3-pyridinyl]methanesulfonamide?
The InChIKey is MJQWNBCGRTYDBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N7O3S2/c1-27-3-5-28(6-4-27)14-17-15-33-21-19(16-11-18(13-23-12-16)26-34(2,30)31)24-22(25-20(17)21)29-7-9-32-10-8-29/h11-13,15,26H,3-10,14H2,1-2H3.
What are the key properties of N-[5-[7-[(4-methylpiperazin-1-yl)methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-3-pyridinyl]methanesulfonamide?
N-[5-[7-[(4-methylpiperazin-1-yl)methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-3-pyridinyl]methanesulfonamide has a molecular weight of 503.65 g/mol, XLogP of 1.71, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[7-[(4-methylpiperazin-1-yl)methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-3-pyridinyl]methanesulfonamide is sourced from PubChem (CID 122428403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).