N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-1-(1H-pyrazol-5-yl)pyrrolidin-3-yl]prop-2-enamide

C25H27Cl2N9O4 — CID 90436684

IUPACN-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-1-(1H-pyrazol-5-yl)pyrrolidin-3-yl]prop-2-enamide
SMILESC=CC(=O)NC1CN(c2ccn[nH]2)CC1Nc1ncc2c(n1)N(C)C(=O)N(c1c(Cl)c(OC)cc(OC)c1Cl)C2
InChIInChI=1S/C25H27Cl2N9O4/c1-5-19(37)30-14-11-35(18-6-7-29-33-18)12-15(14)31-24-28-9-13-10-36(25(38)34(2)23(13)32-24)22-20(26)16(39-3)8-17(40-4)21(22)27/h5-9,14-15H,1,10-12H2,2-4H3,(H,29,33)(H,30,37)(H,28,31,32)
InChIKeyQTOILJJMUCVXKZ-UHFFFAOYSA-N
MW588.46 g/mol
LogP3.07
Rot. Bonds8

About N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-1-(1H-pyrazol-5-yl)pyrrolidin-3-yl]prop-2-enamide

N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-1-(1H-pyrazol-5-yl)pyrrolidin-3-yl]prop-2-enamide (PubChem CID 90436684) has the molecular formula C25H27Cl2N9O4 and a molecular weight of 588.46 g/mol. Its IUPAC name is N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-1-(1H-pyrazol-5-yl)pyrrolidin-3-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-1-(1H-pyrazol-5-yl)pyrrolidin-3-yl]prop-2-enamide
PubChem CID90436684
Molecular FormulaC25H27Cl2N9O4
Molecular Weight588.46 g/mol
Exact Mass587.16
IUPAC NameN-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-1-(1H-pyrazol-5-yl)pyrrolidin-3-yl]prop-2-enamide
SMILESC=CC(=O)NC1CN(c2ccn[nH]2)CC1Nc1ncc2c(n1)N(C)C(=O)N(c1c(Cl)c(OC)cc(OC)c1Cl)C2
InChIInChI=1S/C25H27Cl2N9O4/c1-5-19(37)30-14-11-35(18-6-7-29-33-18)12-15(14)31-24-28-9-13-10-36(25(38)34(2)23(13)32-24)22-20(26)16(39-3)8-17(40-4)21(22)27/h5-9,14-15H,1,10-12H2,2-4H3,(H,29,33)(H,30,37)(H,28,31,32)
InChIKeyQTOILJJMUCVXKZ-UHFFFAOYSA-N
XLogP3.07
TPSA140.84 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.46
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-1-(1H-pyrazol-5-yl)pyrrolidin-3-yl]prop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-1-(1H-pyrazol-5-yl)pyrrolidin-3-yl]prop-2-enamide?
The IUPAC name of N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-1-(1H-pyrazol-5-yl)pyrrolidin-3-yl]prop-2-enamide (CID 90436684) is N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-1-(1H-pyrazol-5-yl)pyrrolidin-3-yl]prop-2-enamide.
What is the SMILES notation for N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-1-(1H-pyrazol-5-yl)pyrrolidin-3-yl]prop-2-enamide?
The canonical SMILES for N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-1-(1H-pyrazol-5-yl)pyrrolidin-3-yl]prop-2-enamide is C=CC(=O)NC1CN(c2ccn[nH]2)CC1Nc1ncc2c(n1)N(C)C(=O)N(c1c(Cl)c(OC)cc(OC)c1Cl)C2.
What is the InChIKey of N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-1-(1H-pyrazol-5-yl)pyrrolidin-3-yl]prop-2-enamide?
The InChIKey is QTOILJJMUCVXKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27Cl2N9O4/c1-5-19(37)30-14-11-35(18-6-7-29-33-18)12-15(14)31-24-28-9-13-10-36(25(38)34(2)23(13)32-24)22-20(26)16(39-3)8-17(40-4)21(22)27/h5-9,14-15H,1,10-12H2,2-4H3,(H,29,33)(H,30,37)(H,28,31,32).
What are the key properties of N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-1-(1H-pyrazol-5-yl)pyrrolidin-3-yl]prop-2-enamide?
N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-1-(1H-pyrazol-5-yl)pyrrolidin-3-yl]prop-2-enamide has a molecular weight of 588.46 g/mol, XLogP of 3.07, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-1-(1H-pyrazol-5-yl)pyrrolidin-3-yl]prop-2-enamide is sourced from PubChem (CID 90436684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).