2-(4-methoxyphenyl)-N-[4-[4-[[(3R)-pyrrolidin-3-yl]amino]pyrido[3,4-d]pyrimidin-2-yl]-2-pyridinyl]acetamide

C25H25N7O2 — CID 90098502

IUPAC2-(4-methoxyphenyl)-N-[4-[4-[[(3R)-pyrrolidin-3-yl]amino]pyrido[3,4-d]pyrimidin-2-yl]-2-pyridinyl]acetamide
SMILESCOc1ccc(CC(=O)Nc2cc(-c3nc(N[C@@H]4CCNC4)c4ccncc4n3)ccn2)cc1
InChIInChI=1S/C25H25N7O2/c1-34-19-4-2-16(3-5-19)12-23(33)31-22-13-17(6-11-28-22)24-30-21-15-27-10-8-20(21)25(32-24)29-18-7-9-26-14-18/h2-6,8,10-11,13,15,18,26H,7,9,12,14H2,1H3,(H,28,31,33)(H,29,30,32)/t18-/m1/s1
InChIKeyHHJDMARMRVSSHM-GOSISDBHSA-N
MW455.52 g/mol
LogP3.05
Rot. Bonds7

About 2-(4-methoxyphenyl)-N-[4-[4-[[(3R)-pyrrolidin-3-yl]amino]pyrido[3,4-d]pyrimidin-2-yl]-2-pyridinyl]acetamide

2-(4-methoxyphenyl)-N-[4-[4-[[(3R)-pyrrolidin-3-yl]amino]pyrido[3,4-d]pyrimidin-2-yl]-2-pyridinyl]acetamide (PubChem CID 90098502) has the molecular formula C25H25N7O2 and a molecular weight of 455.52 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-N-[4-[4-[[(3R)-pyrrolidin-3-yl]amino]pyrido[3,4-d]pyrimidin-2-yl]-2-pyridinyl]acetamide.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-N-[4-[4-[[(3R)-pyrrolidin-3-yl]amino]pyrido[3,4-d]pyrimidin-2-yl]-2-pyridinyl]acetamide
PubChem CID90098502
Molecular FormulaC25H25N7O2
Molecular Weight455.52 g/mol
Exact Mass455.21
IUPAC Name2-(4-methoxyphenyl)-N-[4-[4-[[(3R)-pyrrolidin-3-yl]amino]pyrido[3,4-d]pyrimidin-2-yl]-2-pyridinyl]acetamide
SMILESCOc1ccc(CC(=O)Nc2cc(-c3nc(N[C@@H]4CCNC4)c4ccncc4n3)ccn2)cc1
InChIInChI=1S/C25H25N7O2/c1-34-19-4-2-16(3-5-19)12-23(33)31-22-13-17(6-11-28-22)24-30-21-15-27-10-8-20(21)25(32-24)29-18-7-9-26-14-18/h2-6,8,10-11,13,15,18,26H,7,9,12,14H2,1H3,(H,28,31,33)(H,29,30,32)/t18-/m1/s1
InChIKeyHHJDMARMRVSSHM-GOSISDBHSA-N
XLogP3.05
TPSA113.95 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.52
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

2-[2-[(4-chloro-2-pyridinyl)amino]-4-pyridinyl]-N-pyrrolidin-3-ylpyrido[3,4-d]pyrimidin-4-amine
CID 90098602
2-[2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]-4-pyridinyl]-N-[(3R)-pyrrolidin-3-yl]pyrido[3,4-d]pyrimidin-4-amine
CID 90099090
N-[6-(cyclopentylamino)pyridazin-3-yl]-2-(4-methoxyphenyl)acetamide
CID 113038853
N-[(3R)-pyrrolidin-3-yl]pyrido[3,4-d]pyrimidin-4-amine
CID 141413091
4-[1-[(4-methoxyphenyl)methyl]-3-(pyrrolidin-3-ylamino)pyrazolo[3,4-b]pyridin-4-yl]oxy-N-pyrimidin-4-ylbenzamide
CID 118623480
2-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-pyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxy-5-phenoxybenzamide
CID 118623901
2-(2-benzylmorpholin-4-yl)-N-pyrrolidin-3-ylpyrido[3,4-d]pyrimidin-4-amine
CID 90098882
(1R)-1-phenyl-2-[[4-[4-(pyrrolidin-3-ylamino)thieno[3,2-d]pyrimidin-2-yl]-2-pyridinyl]amino]ethanol
CID 118893266
2-(4-methoxyphenyl)-N-(5-piperidin-1-ylisoquinolin-8-yl)acetamide
CID 26074503
methyl 4-hydroxy-3-[4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]benzoate
CID 135921394
4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-piperidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxybenzoic acid
CID 118638606
4-[1-[(4-methoxyphenyl)methyl]-3-(piperidin-3-ylamino)pyrazolo[3,4-b]pyridin-4-yl]oxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 118624570

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-N-[4-[4-[[(3R)-pyrrolidin-3-yl]amino]pyrido[3,4-d]pyrimidin-2-yl]-2-pyridinyl]acetamide?
The IUPAC name of 2-(4-methoxyphenyl)-N-[4-[4-[[(3R)-pyrrolidin-3-yl]amino]pyrido[3,4-d]pyrimidin-2-yl]-2-pyridinyl]acetamide (CID 90098502) is 2-(4-methoxyphenyl)-N-[4-[4-[[(3R)-pyrrolidin-3-yl]amino]pyrido[3,4-d]pyrimidin-2-yl]-2-pyridinyl]acetamide.
What is the SMILES notation for 2-(4-methoxyphenyl)-N-[4-[4-[[(3R)-pyrrolidin-3-yl]amino]pyrido[3,4-d]pyrimidin-2-yl]-2-pyridinyl]acetamide?
The canonical SMILES for 2-(4-methoxyphenyl)-N-[4-[4-[[(3R)-pyrrolidin-3-yl]amino]pyrido[3,4-d]pyrimidin-2-yl]-2-pyridinyl]acetamide is COc1ccc(CC(=O)Nc2cc(-c3nc(N[C@@H]4CCNC4)c4ccncc4n3)ccn2)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-N-[4-[4-[[(3R)-pyrrolidin-3-yl]amino]pyrido[3,4-d]pyrimidin-2-yl]-2-pyridinyl]acetamide?
The InChIKey is HHJDMARMRVSSHM-GOSISDBHSA-N. The full InChI is InChI=1S/C25H25N7O2/c1-34-19-4-2-16(3-5-19)12-23(33)31-22-13-17(6-11-28-22)24-30-21-15-27-10-8-20(21)25(32-24)29-18-7-9-26-14-18/h2-6,8,10-11,13,15,18,26H,7,9,12,14H2,1H3,(H,28,31,33)(H,29,30,32)/t18-/m1/s1.
What are the key properties of 2-(4-methoxyphenyl)-N-[4-[4-[[(3R)-pyrrolidin-3-yl]amino]pyrido[3,4-d]pyrimidin-2-yl]-2-pyridinyl]acetamide?
2-(4-methoxyphenyl)-N-[4-[4-[[(3R)-pyrrolidin-3-yl]amino]pyrido[3,4-d]pyrimidin-2-yl]-2-pyridinyl]acetamide has a molecular weight of 455.52 g/mol, XLogP of 3.05, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-N-[4-[4-[[(3R)-pyrrolidin-3-yl]amino]pyrido[3,4-d]pyrimidin-2-yl]-2-pyridinyl]acetamide is sourced from PubChem (CID 90098502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).