N-[3-[7-(2-methoxy-4-pyrrolidin-1-ylanilino)-3-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide

C27H29N7O3 — CID 71478472

IUPACN-[3-[7-(2-methoxy-4-pyrrolidin-1-ylanilino)-3-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(N2C(=O)N(C)Cc3cnc(Nc4ccc(N5CCCC5)cc4OC)nc32)c1
InChIInChI=1S/C27H29N7O3/c1-4-24(35)29-19-8-7-9-21(14-19)34-25-18(17-32(2)27(34)36)16-28-26(31-25)30-22-11-10-20(15-23(22)37-3)33-12-5-6-13-33/h4,7-11,14-16H,1,5-6,12-13,17H2,2-3H3,(H,29,35)(H,28,30,31)
InChIKeyLCLGYKIVJKDWOH-UHFFFAOYSA-N
MW499.58 g/mol
LogP4.66
Rot. Bonds7

About N-[3-[7-(2-methoxy-4-pyrrolidin-1-ylanilino)-3-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide

N-[3-[7-(2-methoxy-4-pyrrolidin-1-ylanilino)-3-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide (PubChem CID 71478472) has the molecular formula C27H29N7O3 and a molecular weight of 499.58 g/mol. Its IUPAC name is N-[3-[7-(2-methoxy-4-pyrrolidin-1-ylanilino)-3-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[7-(2-methoxy-4-pyrrolidin-1-ylanilino)-3-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide
PubChem CID71478472
Molecular FormulaC27H29N7O3
Molecular Weight499.58 g/mol
Exact Mass499.23
IUPAC NameN-[3-[7-(2-methoxy-4-pyrrolidin-1-ylanilino)-3-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(N2C(=O)N(C)Cc3cnc(Nc4ccc(N5CCCC5)cc4OC)nc32)c1
InChIInChI=1S/C27H29N7O3/c1-4-24(35)29-19-8-7-9-21(14-19)34-25-18(17-32(2)27(34)36)16-28-26(31-25)30-22-11-10-20(15-23(22)37-3)33-12-5-6-13-33/h4,7-11,14-16H,1,5-6,12-13,17H2,2-3H3,(H,29,35)(H,28,30,31)
InChIKeyLCLGYKIVJKDWOH-UHFFFAOYSA-N
XLogP4.66
TPSA102.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.58
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[3-[7-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2-oxo-3-phenyl-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide
CID 57341490
N-[3-[7-[2-methoxy-4-(2-morpholin-4-ylethoxy)anilino]-3-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide
CID 71478727
N-[3-[7-benzyl-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-8-oxo-5,6-dihydropyrimido[4,5-d][1,3]diazepin-9-yl]phenyl]prop-2-enamide
CID 165398718
N-[3-(7-anilino-3-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl)phenyl]prop-2-enamide
CID 57341102
N-[3-[3-benzyl-7-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]-4-fluorophenyl]prop-2-enamide
CID 71478951
N-[3-[3-(3-chloro-4-fluorophenyl)-7-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]acetamide
CID 123510117
N-[3-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7-oxo-5-(4-phenylphenyl)pyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide
CID 122205448
N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 67978331
[(1S)-1-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-4-[3-(prop-2-enoylamino)anilino]pyrimidin-5-yl]propyl] formate
CID 145356547
N-[3-[[4-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-bromopyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 141482950
N-[3-[(4S)-4-ethyl-7-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2-oxo-4H-pyrimido[4,5-d][1,3]oxazin-1-yl]phenyl]propanamide
CID 145356544
tert-butyl 4-[3-methoxy-4-[[5-methyl-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenyl]-1,4-diazepane-1-carboxylate
CID 67978324

Frequently Asked Questions

What is the IUPAC name of N-[3-[7-(2-methoxy-4-pyrrolidin-1-ylanilino)-3-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[7-(2-methoxy-4-pyrrolidin-1-ylanilino)-3-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide (CID 71478472) is N-[3-[7-(2-methoxy-4-pyrrolidin-1-ylanilino)-3-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[7-(2-methoxy-4-pyrrolidin-1-ylanilino)-3-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[7-(2-methoxy-4-pyrrolidin-1-ylanilino)-3-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(N2C(=O)N(C)Cc3cnc(Nc4ccc(N5CCCC5)cc4OC)nc32)c1.
What is the InChIKey of N-[3-[7-(2-methoxy-4-pyrrolidin-1-ylanilino)-3-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide?
The InChIKey is LCLGYKIVJKDWOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N7O3/c1-4-24(35)29-19-8-7-9-21(14-19)34-25-18(17-32(2)27(34)36)16-28-26(31-25)30-22-11-10-20(15-23(22)37-3)33-12-5-6-13-33/h4,7-11,14-16H,1,5-6,12-13,17H2,2-3H3,(H,29,35)(H,28,30,31).
What are the key properties of N-[3-[7-(2-methoxy-4-pyrrolidin-1-ylanilino)-3-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide?
N-[3-[7-(2-methoxy-4-pyrrolidin-1-ylanilino)-3-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide has a molecular weight of 499.58 g/mol, XLogP of 4.66, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[7-(2-methoxy-4-pyrrolidin-1-ylanilino)-3-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 71478472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).