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

C25H27N7O3 — CID 57343704

IUPACN-[3-[7-[4-(dimethylamino)-2-methoxyanilino]-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(N(C)C)cc4OC)nc32)c1
InChIInChI=1S/C25H27N7O3/c1-6-22(33)27-17-8-7-9-19(12-17)32-23-16(15-31(4)25(32)34)14-26-24(29-23)28-20-11-10-18(30(2)3)13-21(20)35-5/h6-14H,1,15H2,2-5H3,(H,27,33)(H,26,28,29)
InChIKeyJKYJOELEQGFEIS-UHFFFAOYSA-N
MW473.54 g/mol
LogP4.12
Rot. Bonds7

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

N-[3-[7-[4-(dimethylamino)-2-methoxyanilino]-3-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide (PubChem CID 57343704) has the molecular formula C25H27N7O3 and a molecular weight of 473.54 g/mol. Its IUPAC name is N-[3-[7-[4-(dimethylamino)-2-methoxyanilino]-3-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[7-[4-(dimethylamino)-2-methoxyanilino]-3-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide
PubChem CID57343704
Molecular FormulaC25H27N7O3
Molecular Weight473.54 g/mol
Exact Mass473.22
IUPAC NameN-[3-[7-[4-(dimethylamino)-2-methoxyanilino]-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(N(C)C)cc4OC)nc32)c1
InChIInChI=1S/C25H27N7O3/c1-6-22(33)27-17-8-7-9-19(12-17)32-23-16(15-31(4)25(32)34)14-26-24(29-23)28-20-11-10-18(30(2)3)13-21(20)35-5/h6-14H,1,15H2,2-5H3,(H,27,33)(H,26,28,29)
InChIKeyJKYJOELEQGFEIS-UHFFFAOYSA-N
XLogP4.12
TPSA102.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.54
LogP ≤ 54.12
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

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CID 10344820
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CID 57390074
WZ-4002
CID 44607530
N-(3-((5-Chloro-2-((2-methoxy-4-(4-methyl-1-piperazinyl)phenyl)amino)-4-pyrimidinyl)oxy)phenyl)propanamide
CID 72200024
6H-Pyrimido[4,5-b][1,4]benzodiazepin-6-one, 5,11-dihydro-2-[[2-methoxy-4-(4-methyl-1-piperazinyl)phenyl]amino]-11-methyl-
CID 53322923
Jak3-IN-1
CID 92042864
N-(3-(2-((2-methoxy-4-(4-methylpiperazin-1-yl)phenyl)amino)-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8(7H)-yl)phenyl)acrylamide
CID 72201501
Vuf5574
CID 4046493
8-ethyl-2-{[3-(1,1,2,2-tetrafluoroethoxy)phenyl]amino}-7H,8H-pyrido[2,3-d]pyrimidin-7-one
CID 5330209
8-ethyl-2-(4-methoxyphenylamino)-8H-pyrido[2,3-d]pyrimidin-7-one
CID 5330211
C2 Pyrido[2,3-d]pyrimidin-7-one deriv. 30
CID 5330216

Frequently Asked Questions

What is the IUPAC name of N-[3-[7-[4-(dimethylamino)-2-methoxyanilino]-3-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[7-[4-(dimethylamino)-2-methoxyanilino]-3-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide (CID 57343704) is N-[3-[7-[4-(dimethylamino)-2-methoxyanilino]-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-[4-(dimethylamino)-2-methoxyanilino]-3-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[7-[4-(dimethylamino)-2-methoxyanilino]-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(N(C)C)cc4OC)nc32)c1.
What is the InChIKey of N-[3-[7-[4-(dimethylamino)-2-methoxyanilino]-3-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide?
The InChIKey is JKYJOELEQGFEIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N7O3/c1-6-22(33)27-17-8-7-9-19(12-17)32-23-16(15-31(4)25(32)34)14-26-24(29-23)28-20-11-10-18(30(2)3)13-21(20)35-5/h6-14H,1,15H2,2-5H3,(H,27,33)(H,26,28,29).
What are the key properties of N-[3-[7-[4-(dimethylamino)-2-methoxyanilino]-3-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide?
N-[3-[7-[4-(dimethylamino)-2-methoxyanilino]-3-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide has a molecular weight of 473.54 g/mol, XLogP of 4.12, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[7-[4-(dimethylamino)-2-methoxyanilino]-3-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 57343704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).