1-[2-[4-(diethylamino)butylamino]-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-7-yl]-3-ethylurea

C26H37N7O3 — CID 5330168

IUPAC1-[2-[4-(diethylamino)butylamino]-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-7-yl]-3-ethylurea
SMILESCCNC(=O)Nc1nc2nc(NCCCCN(CC)CC)ncc2cc1-c1cc(OC)cc(OC)c1
InChIInChI=1S/C26H37N7O3/c1-6-27-26(34)32-24-22(18-13-20(35-4)16-21(14-18)36-5)15-19-17-29-25(31-23(19)30-24)28-11-9-10-12-33(7-2)8-3/h13-17H,6-12H2,1-5H3,(H3,27,28,29,30,31,32,34)
InChIKeyCHYRHTDWXRVJMJ-UHFFFAOYSA-N
MW495.63 g/mol
LogP4.38
Rot. Bonds13

About 1-[2-[4-(diethylamino)butylamino]-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-7-yl]-3-ethylurea

1-[2-[4-(diethylamino)butylamino]-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-7-yl]-3-ethylurea (PubChem CID 5330168) has the molecular formula C26H37N7O3 and a molecular weight of 495.63 g/mol. Its IUPAC name is 1-[2-[4-(diethylamino)butylamino]-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-7-yl]-3-ethylurea.

Molecular Properties

Compound Name1-[2-[4-(diethylamino)butylamino]-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-7-yl]-3-ethylurea
PubChem CID5330168
Molecular FormulaC26H37N7O3
Molecular Weight495.63 g/mol
Exact Mass495.30
IUPAC Name1-[2-[4-(diethylamino)butylamino]-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-7-yl]-3-ethylurea
SMILESCCNC(=O)Nc1nc2nc(NCCCCN(CC)CC)ncc2cc1-c1cc(OC)cc(OC)c1
InChIInChI=1S/C26H37N7O3/c1-6-27-26(34)32-24-22(18-13-20(35-4)16-21(14-18)36-5)15-19-17-29-25(31-23(19)30-24)28-11-9-10-12-33(7-2)8-3/h13-17H,6-12H2,1-5H3,(H3,27,28,29,30,31,32,34)
InChIKeyCHYRHTDWXRVJMJ-UHFFFAOYSA-N
XLogP4.38
TPSA113.53 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.63
LogP ≤ 54.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(diethylamino)butylamino]-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-7-yl]-3-ethylurea?
The IUPAC name of 1-[2-[4-(diethylamino)butylamino]-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-7-yl]-3-ethylurea (CID 5330168) is 1-[2-[4-(diethylamino)butylamino]-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-7-yl]-3-ethylurea.
What is the SMILES notation for 1-[2-[4-(diethylamino)butylamino]-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-7-yl]-3-ethylurea?
The canonical SMILES for 1-[2-[4-(diethylamino)butylamino]-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-7-yl]-3-ethylurea is CCNC(=O)Nc1nc2nc(NCCCCN(CC)CC)ncc2cc1-c1cc(OC)cc(OC)c1.
What is the InChIKey of 1-[2-[4-(diethylamino)butylamino]-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-7-yl]-3-ethylurea?
The InChIKey is CHYRHTDWXRVJMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N7O3/c1-6-27-26(34)32-24-22(18-13-20(35-4)16-21(14-18)36-5)15-19-17-29-25(31-23(19)30-24)28-11-9-10-12-33(7-2)8-3/h13-17H,6-12H2,1-5H3,(H3,27,28,29,30,31,32,34).
What are the key properties of 1-[2-[4-(diethylamino)butylamino]-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-7-yl]-3-ethylurea?
1-[2-[4-(diethylamino)butylamino]-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-7-yl]-3-ethylurea has a molecular weight of 495.63 g/mol, XLogP of 4.38, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(diethylamino)butylamino]-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-7-yl]-3-ethylurea is sourced from PubChem (CID 5330168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).