4-[4-[1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethylamino]-2-methylpyrido[3,4-d]pyrimidin-6-yl]piperazin-2-one

C27H31N7OS — CID 146197277

IUPAC4-[4-[1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethylamino]-2-methylpyrido[3,4-d]pyrimidin-6-yl]piperazin-2-one
SMILESCc1nc(NC(C)c2ccc(-c3ccccc3CN(C)C)s2)c2cc(N3CCNC(=O)C3)ncc2n1
InChIInChI=1S/C27H31N7OS/c1-17(23-9-10-24(36-23)20-8-6-5-7-19(20)15-33(3)4)30-27-21-13-25(34-12-11-28-26(35)16-34)29-14-22(21)31-18(2)32-27/h5-10,13-14,17H,11-12,15-16H2,1-4H3,(H,28,35)(H,30,31,32)
InChIKeyASHSIYGEBRVONJ-UHFFFAOYSA-N
MW501.66 g/mol
LogP4.23
Rot. Bonds7

About 4-[4-[1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethylamino]-2-methylpyrido[3,4-d]pyrimidin-6-yl]piperazin-2-one

4-[4-[1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethylamino]-2-methylpyrido[3,4-d]pyrimidin-6-yl]piperazin-2-one (PubChem CID 146197277) has the molecular formula C27H31N7OS and a molecular weight of 501.66 g/mol. Its IUPAC name is 4-[4-[1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethylamino]-2-methylpyrido[3,4-d]pyrimidin-6-yl]piperazin-2-one.

Molecular Properties

Compound Name4-[4-[1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethylamino]-2-methylpyrido[3,4-d]pyrimidin-6-yl]piperazin-2-one
PubChem CID146197277
Molecular FormulaC27H31N7OS
Molecular Weight501.66 g/mol
Exact Mass501.23
IUPAC Name4-[4-[1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethylamino]-2-methylpyrido[3,4-d]pyrimidin-6-yl]piperazin-2-one
SMILESCc1nc(NC(C)c2ccc(-c3ccccc3CN(C)C)s2)c2cc(N3CCNC(=O)C3)ncc2n1
InChIInChI=1S/C27H31N7OS/c1-17(23-9-10-24(36-23)20-8-6-5-7-19(20)15-33(3)4)30-27-21-13-25(34-12-11-28-26(35)16-34)29-14-22(21)31-18(2)32-27/h5-10,13-14,17H,11-12,15-16H2,1-4H3,(H,28,35)(H,30,31,32)
InChIKeyASHSIYGEBRVONJ-UHFFFAOYSA-N
XLogP4.23
TPSA86.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.66
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethylamino]-2-methylpyrido[3,4-d]pyrimidin-6-yl]piperazin-2-one?
The IUPAC name of 4-[4-[1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethylamino]-2-methylpyrido[3,4-d]pyrimidin-6-yl]piperazin-2-one (CID 146197277) is 4-[4-[1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethylamino]-2-methylpyrido[3,4-d]pyrimidin-6-yl]piperazin-2-one.
What is the SMILES notation for 4-[4-[1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethylamino]-2-methylpyrido[3,4-d]pyrimidin-6-yl]piperazin-2-one?
The canonical SMILES for 4-[4-[1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethylamino]-2-methylpyrido[3,4-d]pyrimidin-6-yl]piperazin-2-one is Cc1nc(NC(C)c2ccc(-c3ccccc3CN(C)C)s2)c2cc(N3CCNC(=O)C3)ncc2n1.
What is the InChIKey of 4-[4-[1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethylamino]-2-methylpyrido[3,4-d]pyrimidin-6-yl]piperazin-2-one?
The InChIKey is ASHSIYGEBRVONJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N7OS/c1-17(23-9-10-24(36-23)20-8-6-5-7-19(20)15-33(3)4)30-27-21-13-25(34-12-11-28-26(35)16-34)29-14-22(21)31-18(2)32-27/h5-10,13-14,17H,11-12,15-16H2,1-4H3,(H,28,35)(H,30,31,32).
What are the key properties of 4-[4-[1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethylamino]-2-methylpyrido[3,4-d]pyrimidin-6-yl]piperazin-2-one?
4-[4-[1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethylamino]-2-methylpyrido[3,4-d]pyrimidin-6-yl]piperazin-2-one has a molecular weight of 501.66 g/mol, XLogP of 4.23, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethylamino]-2-methylpyrido[3,4-d]pyrimidin-6-yl]piperazin-2-one is sourced from PubChem (CID 146197277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).