N-[4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-7-hydroxy-8-(1H-pyrazol-5-ylmethyl)-5,7-dihydropyrimido[4,5-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide

C25H28Cl2N8O5 — CID 130435550

IUPACN-[4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-7-hydroxy-8-(1H-pyrazol-5-ylmethyl)-5,7-dihydropyrimido[4,5-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide
SMILESC=CC(=O)NC1COCC1Nc1ncc2c(n1)N(Cc1ccn[nH]1)C(O)N(c1c(Cl)c(OC)cc(OC)c1Cl)C2
InChIInChI=1S/C25H28Cl2N8O5/c1-4-19(36)30-15-11-40-12-16(15)31-24-28-8-13-9-34(22-20(26)17(38-2)7-18(39-3)21(22)27)25(37)35(23(13)32-24)10-14-5-6-29-33-14/h4-8,15-16,25,37H,1,9-12H2,2-3H3,(H,29,33)(H,30,36)(H,28,31,32)
InChIKeyVSBWDIBYZWFCDZ-UHFFFAOYSA-N
MW591.46 g/mol
LogP2.31
Rot. Bonds9

About N-[4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-7-hydroxy-8-(1H-pyrazol-5-ylmethyl)-5,7-dihydropyrimido[4,5-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide

N-[4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-7-hydroxy-8-(1H-pyrazol-5-ylmethyl)-5,7-dihydropyrimido[4,5-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide (PubChem CID 130435550) has the molecular formula C25H28Cl2N8O5 and a molecular weight of 591.46 g/mol. Its IUPAC name is N-[4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-7-hydroxy-8-(1H-pyrazol-5-ylmethyl)-5,7-dihydropyrimido[4,5-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-7-hydroxy-8-(1H-pyrazol-5-ylmethyl)-5,7-dihydropyrimido[4,5-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide
PubChem CID130435550
Molecular FormulaC25H28Cl2N8O5
Molecular Weight591.46 g/mol
Exact Mass590.16
IUPAC NameN-[4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-7-hydroxy-8-(1H-pyrazol-5-ylmethyl)-5,7-dihydropyrimido[4,5-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide
SMILESC=CC(=O)NC1COCC1Nc1ncc2c(n1)N(Cc1ccn[nH]1)C(O)N(c1c(Cl)c(OC)cc(OC)c1Cl)C2
InChIInChI=1S/C25H28Cl2N8O5/c1-4-19(36)30-15-11-40-12-16(15)31-24-28-8-13-9-34(22-20(26)17(38-2)7-18(39-3)21(22)27)25(37)35(23(13)32-24)10-14-5-6-29-33-14/h4-8,15-16,25,37H,1,9-12H2,2-3H3,(H,29,33)(H,30,36)(H,28,31,32)
InChIKeyVSBWDIBYZWFCDZ-UHFFFAOYSA-N
XLogP2.31
TPSA149.99 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.46
LogP ≤ 52.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze N-[4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-7-hydroxy-8-(1H-pyrazol-5-ylmethyl)-5,7-dihydropyrimido[4,5-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-7-hydroxy-8-(1H-pyrazol-5-ylmethyl)-5,7-dihydropyrimido[4,5-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide?
The IUPAC name of N-[4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-7-hydroxy-8-(1H-pyrazol-5-ylmethyl)-5,7-dihydropyrimido[4,5-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide (CID 130435550) is N-[4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-7-hydroxy-8-(1H-pyrazol-5-ylmethyl)-5,7-dihydropyrimido[4,5-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide.
What is the SMILES notation for N-[4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-7-hydroxy-8-(1H-pyrazol-5-ylmethyl)-5,7-dihydropyrimido[4,5-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide?
The canonical SMILES for N-[4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-7-hydroxy-8-(1H-pyrazol-5-ylmethyl)-5,7-dihydropyrimido[4,5-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide is C=CC(=O)NC1COCC1Nc1ncc2c(n1)N(Cc1ccn[nH]1)C(O)N(c1c(Cl)c(OC)cc(OC)c1Cl)C2.
What is the InChIKey of N-[4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-7-hydroxy-8-(1H-pyrazol-5-ylmethyl)-5,7-dihydropyrimido[4,5-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide?
The InChIKey is VSBWDIBYZWFCDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28Cl2N8O5/c1-4-19(36)30-15-11-40-12-16(15)31-24-28-8-13-9-34(22-20(26)17(38-2)7-18(39-3)21(22)27)25(37)35(23(13)32-24)10-14-5-6-29-33-14/h4-8,15-16,25,37H,1,9-12H2,2-3H3,(H,29,33)(H,30,36)(H,28,31,32).
What are the key properties of N-[4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-7-hydroxy-8-(1H-pyrazol-5-ylmethyl)-5,7-dihydropyrimido[4,5-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide?
N-[4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-7-hydroxy-8-(1H-pyrazol-5-ylmethyl)-5,7-dihydropyrimido[4,5-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide has a molecular weight of 591.46 g/mol, XLogP of 2.31, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-7-hydroxy-8-(1H-pyrazol-5-ylmethyl)-5,7-dihydropyrimido[4,5-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide is sourced from PubChem (CID 130435550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).