1-cyclopentyl-3-[2-[4-[2-(dimethylamino)ethoxy]anilino]-5-ethynylpyrido[2,3-d]pyrimidin-7-yl]urea

C25H29N7O2 — CID 171546652

IUPAC1-cyclopentyl-3-[2-[4-[2-(dimethylamino)ethoxy]anilino]-5-ethynylpyrido[2,3-d]pyrimidin-7-yl]urea
SMILESC#Cc1cc(NC(=O)NC2CCCC2)nc2nc(Nc3ccc(OCCN(C)C)cc3)ncc12
InChIInChI=1S/C25H29N7O2/c1-4-17-15-22(30-25(33)28-18-7-5-6-8-18)29-23-21(17)16-26-24(31-23)27-19-9-11-20(12-10-19)34-14-13-32(2)3/h1,9-12,15-16,18H,5-8,13-14H2,2-3H3,(H3,26,27,28,29,30,31,33)
InChIKeyDSDOAFRVFZODGL-UHFFFAOYSA-N
MW459.55 g/mol
LogP3.75
Rot. Bonds8

About 1-cyclopentyl-3-[2-[4-[2-(dimethylamino)ethoxy]anilino]-5-ethynylpyrido[2,3-d]pyrimidin-7-yl]urea

1-cyclopentyl-3-[2-[4-[2-(dimethylamino)ethoxy]anilino]-5-ethynylpyrido[2,3-d]pyrimidin-7-yl]urea (PubChem CID 171546652) has the molecular formula C25H29N7O2 and a molecular weight of 459.55 g/mol. Its IUPAC name is 1-cyclopentyl-3-[2-[4-[2-(dimethylamino)ethoxy]anilino]-5-ethynylpyrido[2,3-d]pyrimidin-7-yl]urea.

Molecular Properties

Compound Name1-cyclopentyl-3-[2-[4-[2-(dimethylamino)ethoxy]anilino]-5-ethynylpyrido[2,3-d]pyrimidin-7-yl]urea
PubChem CID171546652
Molecular FormulaC25H29N7O2
Molecular Weight459.55 g/mol
Exact Mass459.24
IUPAC Name1-cyclopentyl-3-[2-[4-[2-(dimethylamino)ethoxy]anilino]-5-ethynylpyrido[2,3-d]pyrimidin-7-yl]urea
SMILESC#Cc1cc(NC(=O)NC2CCCC2)nc2nc(Nc3ccc(OCCN(C)C)cc3)ncc12
InChIInChI=1S/C25H29N7O2/c1-4-17-15-22(30-25(33)28-18-7-5-6-8-18)29-23-21(17)16-26-24(31-23)27-19-9-11-20(12-10-19)34-14-13-32(2)3/h1,9-12,15-16,18H,5-8,13-14H2,2-3H3,(H3,26,27,28,29,30,31,33)
InChIKeyDSDOAFRVFZODGL-UHFFFAOYSA-N
XLogP3.75
TPSA104.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-3-[2-[4-[2-(dimethylamino)ethoxy]anilino]-5-ethynylpyrido[2,3-d]pyrimidin-7-yl]urea?
The IUPAC name of 1-cyclopentyl-3-[2-[4-[2-(dimethylamino)ethoxy]anilino]-5-ethynylpyrido[2,3-d]pyrimidin-7-yl]urea (CID 171546652) is 1-cyclopentyl-3-[2-[4-[2-(dimethylamino)ethoxy]anilino]-5-ethynylpyrido[2,3-d]pyrimidin-7-yl]urea.
What is the SMILES notation for 1-cyclopentyl-3-[2-[4-[2-(dimethylamino)ethoxy]anilino]-5-ethynylpyrido[2,3-d]pyrimidin-7-yl]urea?
The canonical SMILES for 1-cyclopentyl-3-[2-[4-[2-(dimethylamino)ethoxy]anilino]-5-ethynylpyrido[2,3-d]pyrimidin-7-yl]urea is C#Cc1cc(NC(=O)NC2CCCC2)nc2nc(Nc3ccc(OCCN(C)C)cc3)ncc12.
What is the InChIKey of 1-cyclopentyl-3-[2-[4-[2-(dimethylamino)ethoxy]anilino]-5-ethynylpyrido[2,3-d]pyrimidin-7-yl]urea?
The InChIKey is DSDOAFRVFZODGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N7O2/c1-4-17-15-22(30-25(33)28-18-7-5-6-8-18)29-23-21(17)16-26-24(31-23)27-19-9-11-20(12-10-19)34-14-13-32(2)3/h1,9-12,15-16,18H,5-8,13-14H2,2-3H3,(H3,26,27,28,29,30,31,33).
What are the key properties of 1-cyclopentyl-3-[2-[4-[2-(dimethylamino)ethoxy]anilino]-5-ethynylpyrido[2,3-d]pyrimidin-7-yl]urea?
1-cyclopentyl-3-[2-[4-[2-(dimethylamino)ethoxy]anilino]-5-ethynylpyrido[2,3-d]pyrimidin-7-yl]urea has a molecular weight of 459.55 g/mol, XLogP of 3.75, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-3-[2-[4-[2-(dimethylamino)ethoxy]anilino]-5-ethynylpyrido[2,3-d]pyrimidin-7-yl]urea is sourced from PubChem (CID 171546652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).