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

C29H35N7OS — CID 146197198

IUPAC4-[[[4-[1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethylamino]-2-methylpyrido[3,4-d]pyrimidin-6-yl]amino]methyl]piperidin-2-one
SMILESCc1nc(NC(C)c2ccc(-c3ccccc3CN(C)C)s2)c2cc(NCC3CCNC(=O)C3)ncc2n1
InChIInChI=1S/C29H35N7OS/c1-18(25-9-10-26(38-25)22-8-6-5-7-21(22)17-36(3)4)33-29-23-14-27(32-16-24(23)34-19(2)35-29)31-15-20-11-12-30-28(37)13-20/h5-10,14,16,18,20H,11-13,15,17H2,1-4H3,(H,30,37)(H,31,32)(H,33,34,35)
InChIKeyTUGNMTPXJXPNTD-UHFFFAOYSA-N
MW529.71 g/mol
LogP5.23
Rot. Bonds9

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

4-[[[4-[1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethylamino]-2-methylpyrido[3,4-d]pyrimidin-6-yl]amino]methyl]piperidin-2-one (PubChem CID 146197198) has the molecular formula C29H35N7OS and a molecular weight of 529.71 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]amino]methyl]piperidin-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]amino]methyl]piperidin-2-one
PubChem CID146197198
Molecular FormulaC29H35N7OS
Molecular Weight529.71 g/mol
Exact Mass529.26
IUPAC Name4-[[[4-[1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethylamino]-2-methylpyrido[3,4-d]pyrimidin-6-yl]amino]methyl]piperidin-2-one
SMILESCc1nc(NC(C)c2ccc(-c3ccccc3CN(C)C)s2)c2cc(NCC3CCNC(=O)C3)ncc2n1
InChIInChI=1S/C29H35N7OS/c1-18(25-9-10-26(38-25)22-8-6-5-7-21(22)17-36(3)4)33-29-23-14-27(32-16-24(23)34-19(2)35-29)31-15-20-11-12-30-28(37)13-20/h5-10,14,16,18,20H,11-13,15,17H2,1-4H3,(H,30,37)(H,31,32)(H,33,34,35)
InChIKeyTUGNMTPXJXPNTD-UHFFFAOYSA-N
XLogP5.23
TPSA95.07 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.71
LogP ≤ 55.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

Fovinaciclib
CID 132136461
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
N-[(3R)-1-[4-[1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethylamino]-2-methylpyrido[3,4-d]pyrimidin-6-yl]pyrrolidin-3-yl]acetamide
CID 146197324
N-[1-[4-[1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethylamino]-2-methylpyrido[3,4-d]pyrimidin-6-yl]azetidin-3-yl]-2-morpholin-4-ylacetamide
CID 146197370
N-[(3S)-1-[4-[1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethylamino]-2-methylpyrido[3,4-d]pyrimidin-6-yl]pyrrolidin-3-yl]acetamide
CID 146197371
4-[[2-Methyl-4-[1-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethylamino]pyrido[3,4-d]pyrimidin-6-yl]oxymethyl]piperidin-2-one
CID 146197389
N-[1-[4-[1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethylamino]-2-methylpyrido[3,4-d]pyrimidin-6-yl]pyrrolidin-3-yl]acetamide
CID 146197408
N-[1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethyl]-2-methyl-6-[4-(pyridin-3-ylmethyl)piperazin-1-yl]pyrido[3,4-d]pyrimidin-4-amine
CID 146212989
2-(Ethylamino)-6-(1-methylindol-3-yl)-8-(thiophen-2-ylmethyl)pteridin-7-one
CID 3233929
6-(1-Methylindol-3-yl)-2-(4-methylpiperazin-1-yl)-8-(thiophen-2-ylmethyl)pteridin-7-one
CID 3235356
N-[[(2R,4S,5R)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-2-thiophen-2-ylacetamide
CID 26742366
N-isoquinolin-3-yl-1-([1,2,5]thiadiazolo[3,4-b]pyridin-7-yl)piperidine-4-carboxamide
CID 118714648

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]amino]methyl]piperidin-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]amino]methyl]piperidin-2-one (CID 146197198) is 4-[[[4-[1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethylamino]-2-methylpyrido[3,4-d]pyrimidin-6-yl]amino]methyl]piperidin-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]amino]methyl]piperidin-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]amino]methyl]piperidin-2-one is Cc1nc(NC(C)c2ccc(-c3ccccc3CN(C)C)s2)c2cc(NCC3CCNC(=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]amino]methyl]piperidin-2-one?
The InChIKey is TUGNMTPXJXPNTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N7OS/c1-18(25-9-10-26(38-25)22-8-6-5-7-21(22)17-36(3)4)33-29-23-14-27(32-16-24(23)34-19(2)35-29)31-15-20-11-12-30-28(37)13-20/h5-10,14,16,18,20H,11-13,15,17H2,1-4H3,(H,30,37)(H,31,32)(H,33,34,35).
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]amino]methyl]piperidin-2-one?
4-[[[4-[1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethylamino]-2-methylpyrido[3,4-d]pyrimidin-6-yl]amino]methyl]piperidin-2-one has a molecular weight of 529.71 g/mol, XLogP of 5.23, 9 rotatable bonds, 3 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]amino]methyl]piperidin-2-one is sourced from PubChem (CID 146197198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).