N-[3-[2-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide

C24H26N8O2 — CID 86302767

IUPACN-[3-[2-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-n2c(=O)cc(C)c3cnc(Nc4cnn(CCN(C)C)c4)nc32)c1
InChIInChI=1S/C24H26N8O2/c1-5-21(33)27-17-7-6-8-19(12-17)32-22(34)11-16(2)20-14-25-24(29-23(20)32)28-18-13-26-31(15-18)10-9-30(3)4/h5-8,11-15H,1,9-10H2,2-4H3,(H,27,33)(H,25,28,29)
InChIKeyZCUOPDOXBDYBJA-UHFFFAOYSA-N
MW458.53 g/mol
LogP2.72
Rot. Bonds8

About N-[3-[2-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide

N-[3-[2-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide (PubChem CID 86302767) has the molecular formula C24H26N8O2 and a molecular weight of 458.53 g/mol. Its IUPAC name is N-[3-[2-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[2-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide
PubChem CID86302767
Molecular FormulaC24H26N8O2
Molecular Weight458.53 g/mol
Exact Mass458.22
IUPAC NameN-[3-[2-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-n2c(=O)cc(C)c3cnc(Nc4cnn(CCN(C)C)c4)nc32)c1
InChIInChI=1S/C24H26N8O2/c1-5-21(33)27-17-7-6-8-19(12-17)32-22(34)11-16(2)20-14-25-24(29-23(20)32)28-18-13-26-31(15-18)10-9-30(3)4/h5-8,11-15H,1,9-10H2,2-4H3,(H,27,33)(H,25,28,29)
InChIKeyZCUOPDOXBDYBJA-UHFFFAOYSA-N
XLogP2.72
TPSA109.97 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.53
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-[3-[2-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide with MolForge

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Related Compounds

P505-15
CID 44462758
N8 Pyrido[2,3-d]pyrimidin-7-one deriv. 39
CID 5330225
2-(phenylamino)-8-propyl-7H,8H-pyrido[2,3-d]pyrimidin-7-one
CID 5330226
8-sec-Butyl-2-phenylamino-8H-pyrido[2,3-d]pyrimidin-7-one
CID 5330227
8-butyl-2-(phenylamino)-7H,8H-pyrido[2,3-d]pyrimidin-7-one
CID 5330228
N8 Pyrido[2,3-d]pyrimidin-7-one deriv. 43
CID 5330229
N8 Pyrido[2,3-d]pyrimidin-7-one deriv. 64
CID 5330250
Pyrido[2,3-d]pyrimidin-7-one 19
CID 5330346
2-(4-methylpiperazin-1-yl)-N-[6-(1H-pyrazol-1-yl)-2-(pyridin-2-yl)pyrimidin-4-yl]acetamide
CID 24768411
N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]-7-oxopteridin-8-yl]phenyl]prop-2-enamide
CID 72187684
N-(3-(5-methyl-2-((4-(4-methylpiperazin-1-yl)phenyl)amino)-7-oxopyrido[2,3-d]pyrimidin-8(7H)-yl)phenyl)acrylamide
CID 78318941
N-[3-[[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-methylamino]methyl]phenyl]prop-2-enamide
CID 118475617

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[2-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide (CID 86302767) is N-[3-[2-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[2-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[2-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(-n2c(=O)cc(C)c3cnc(Nc4cnn(CCN(C)C)c4)nc32)c1.
What is the InChIKey of N-[3-[2-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide?
The InChIKey is ZCUOPDOXBDYBJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N8O2/c1-5-21(33)27-17-7-6-8-19(12-17)32-22(34)11-16(2)20-14-25-24(29-23(20)32)28-18-13-26-31(15-18)10-9-30(3)4/h5-8,11-15H,1,9-10H2,2-4H3,(H,27,33)(H,25,28,29).
What are the key properties of N-[3-[2-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide?
N-[3-[2-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide has a molecular weight of 458.53 g/mol, XLogP of 2.72, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 86302767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).