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N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-1-(1H-pyrazol-5-ylmethyl)-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]oxolan-3-yl]acetamide

C24H26Cl2N8O5 — CID 134197639

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-1-(1H-pyrazol-5-ylmethyl)-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]oxolan-3-yl]acetamide
SMILESCOc1cc(OC)c(Cl)c(N2Cc3cnc(NC4COCC4NC(C)=O)nc3N(Cc3ccn[nH]3)C2=O)c1Cl
InChIInChI=1S/C24H26Cl2N8O5/c1-12(35)29-15-10-39-11-16(15)30-23-27-7-13-8-33(21-19(25)17(37-2)6-18(38-3)20(21)26)24(36)34(22(13)31-23)9-14-4-5-28-32-14/h4-7,15-16H,8-11H2,1-3H3,(H,28,32)(H,29,35)(H,27,30,31)
InChIKeyDNUNKXIDIKEPNV-UHFFFAOYSA-N
MW577.43 g/mol
LogP2.99
Rot. Bonds8

About N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-1-(1H-pyrazol-5-ylmethyl)-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]oxolan-3-yl]acetamide

N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-1-(1H-pyrazol-5-ylmethyl)-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]oxolan-3-yl]acetamide (PubChem CID 134197639) has the molecular formula C24H26Cl2N8O5 and a molecular weight of 577.43 g/mol. Its IUPAC name is N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-1-(1H-pyrazol-5-ylmethyl)-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]oxolan-3-yl]acetamide.

Molecular Properties

Compound NameN-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-1-(1H-pyrazol-5-ylmethyl)-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]oxolan-3-yl]acetamide
PubChem CID134197639
Molecular FormulaC24H26Cl2N8O5
Molecular Weight577.43 g/mol
Exact Mass576.14
IUPAC NameN-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-1-(1H-pyrazol-5-ylmethyl)-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]oxolan-3-yl]acetamide
SMILESCOc1cc(OC)c(Cl)c(N2Cc3cnc(NC4COCC4NC(C)=O)nc3N(Cc3ccn[nH]3)C2=O)c1Cl
InChIInChI=1S/C24H26Cl2N8O5/c1-12(35)29-15-10-39-11-16(15)30-23-27-7-13-8-33(21-19(25)17(37-2)6-18(38-3)20(21)26)24(36)34(22(13)31-23)9-14-4-5-28-32-14/h4-7,15-16H,8-11H2,1-3H3,(H,28,32)(H,29,35)(H,27,30,31)
InChIKeyDNUNKXIDIKEPNV-UHFFFAOYSA-N
XLogP2.99
TPSA146.83 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.43
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-1-(1H-pyrazol-5-ylmethyl)-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]oxolan-3-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-1-(1H-pyrazol-5-ylmethyl)-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]oxolan-3-yl]acetamide?
The IUPAC name of N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-1-(1H-pyrazol-5-ylmethyl)-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]oxolan-3-yl]acetamide (CID 134197639) is N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-1-(1H-pyrazol-5-ylmethyl)-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]oxolan-3-yl]acetamide.
What is the SMILES notation for N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-1-(1H-pyrazol-5-ylmethyl)-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]oxolan-3-yl]acetamide?
The canonical SMILES for N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-1-(1H-pyrazol-5-ylmethyl)-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]oxolan-3-yl]acetamide is COc1cc(OC)c(Cl)c(N2Cc3cnc(NC4COCC4NC(C)=O)nc3N(Cc3ccn[nH]3)C2=O)c1Cl.
What is the InChIKey of N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-1-(1H-pyrazol-5-ylmethyl)-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]oxolan-3-yl]acetamide?
The InChIKey is DNUNKXIDIKEPNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26Cl2N8O5/c1-12(35)29-15-10-39-11-16(15)30-23-27-7-13-8-33(21-19(25)17(37-2)6-18(38-3)20(21)26)24(36)34(22(13)31-23)9-14-4-5-28-32-14/h4-7,15-16H,8-11H2,1-3H3,(H,28,32)(H,29,35)(H,27,30,31).
What are the key properties of N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-1-(1H-pyrazol-5-ylmethyl)-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]oxolan-3-yl]acetamide?
N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-1-(1H-pyrazol-5-ylmethyl)-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]oxolan-3-yl]acetamide has a molecular weight of 577.43 g/mol, XLogP of 2.99, 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)-2-oxo-1-(1H-pyrazol-5-ylmethyl)-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]oxolan-3-yl]acetamide is sourced from PubChem (CID 134197639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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