1-tert-butyl-3-[6-(2,6-dichlorophenyl)-2-(3-morpholin-4-ylpropylamino)pyrido[2,3-d]pyrimidin-7-yl]urea

C25H31Cl2N7O2 — CID 5328145

IUPAC1-tert-butyl-3-[6-(2,6-dichlorophenyl)-2-(3-morpholin-4-ylpropylamino)pyrido[2,3-d]pyrimidin-7-yl]urea
SMILESCC(C)(C)NC(=O)Nc1nc2nc(NCCCN3CCOCC3)ncc2cc1-c1c(Cl)cccc1Cl
InChIInChI=1S/C25H31Cl2N7O2/c1-25(2,3)33-24(35)32-22-17(20-18(26)6-4-7-19(20)27)14-16-15-29-23(31-21(16)30-22)28-8-5-9-34-10-12-36-13-11-34/h4,6-7,14-15H,5,8-13H2,1-3H3,(H3,28,29,30,31,32,33,35)
InChIKeyQJIICVSRCKDXPF-UHFFFAOYSA-N
MW532.48 g/mol
LogP5.05
Rot. Bonds7

About 1-tert-butyl-3-[6-(2,6-dichlorophenyl)-2-(3-morpholin-4-ylpropylamino)pyrido[2,3-d]pyrimidin-7-yl]urea

1-tert-butyl-3-[6-(2,6-dichlorophenyl)-2-(3-morpholin-4-ylpropylamino)pyrido[2,3-d]pyrimidin-7-yl]urea (PubChem CID 5328145) has the molecular formula C25H31Cl2N7O2 and a molecular weight of 532.48 g/mol. Its IUPAC name is 1-tert-butyl-3-[6-(2,6-dichlorophenyl)-2-(3-morpholin-4-ylpropylamino)pyrido[2,3-d]pyrimidin-7-yl]urea.

Molecular Properties

Compound Name1-tert-butyl-3-[6-(2,6-dichlorophenyl)-2-(3-morpholin-4-ylpropylamino)pyrido[2,3-d]pyrimidin-7-yl]urea
PubChem CID5328145
Molecular FormulaC25H31Cl2N7O2
Molecular Weight532.48 g/mol
Exact Mass531.19
IUPAC Name1-tert-butyl-3-[6-(2,6-dichlorophenyl)-2-(3-morpholin-4-ylpropylamino)pyrido[2,3-d]pyrimidin-7-yl]urea
SMILESCC(C)(C)NC(=O)Nc1nc2nc(NCCCN3CCOCC3)ncc2cc1-c1c(Cl)cccc1Cl
InChIInChI=1S/C25H31Cl2N7O2/c1-25(2,3)33-24(35)32-22-17(20-18(26)6-4-7-19(20)27)14-16-15-29-23(31-21(16)30-22)28-8-5-9-34-10-12-36-13-11-34/h4,6-7,14-15H,5,8-13H2,1-3H3,(H3,28,29,30,31,32,33,35)
InChIKeyQJIICVSRCKDXPF-UHFFFAOYSA-N
XLogP5.05
TPSA104.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.48
LogP ≤ 55.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-tert-butyl-3-[6-(2,6-dichlorophenyl)-2-(3-morpholin-4-ylpropylamino)pyrido[2,3-d]pyrimidin-7-yl]urea?
The IUPAC name of 1-tert-butyl-3-[6-(2,6-dichlorophenyl)-2-(3-morpholin-4-ylpropylamino)pyrido[2,3-d]pyrimidin-7-yl]urea (CID 5328145) is 1-tert-butyl-3-[6-(2,6-dichlorophenyl)-2-(3-morpholin-4-ylpropylamino)pyrido[2,3-d]pyrimidin-7-yl]urea.
What is the SMILES notation for 1-tert-butyl-3-[6-(2,6-dichlorophenyl)-2-(3-morpholin-4-ylpropylamino)pyrido[2,3-d]pyrimidin-7-yl]urea?
The canonical SMILES for 1-tert-butyl-3-[6-(2,6-dichlorophenyl)-2-(3-morpholin-4-ylpropylamino)pyrido[2,3-d]pyrimidin-7-yl]urea is CC(C)(C)NC(=O)Nc1nc2nc(NCCCN3CCOCC3)ncc2cc1-c1c(Cl)cccc1Cl.
What is the InChIKey of 1-tert-butyl-3-[6-(2,6-dichlorophenyl)-2-(3-morpholin-4-ylpropylamino)pyrido[2,3-d]pyrimidin-7-yl]urea?
The InChIKey is QJIICVSRCKDXPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31Cl2N7O2/c1-25(2,3)33-24(35)32-22-17(20-18(26)6-4-7-19(20)27)14-16-15-29-23(31-21(16)30-22)28-8-5-9-34-10-12-36-13-11-34/h4,6-7,14-15H,5,8-13H2,1-3H3,(H3,28,29,30,31,32,33,35).
What are the key properties of 1-tert-butyl-3-[6-(2,6-dichlorophenyl)-2-(3-morpholin-4-ylpropylamino)pyrido[2,3-d]pyrimidin-7-yl]urea?
1-tert-butyl-3-[6-(2,6-dichlorophenyl)-2-(3-morpholin-4-ylpropylamino)pyrido[2,3-d]pyrimidin-7-yl]urea has a molecular weight of 532.48 g/mol, XLogP of 5.05, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[6-(2,6-dichlorophenyl)-2-(3-morpholin-4-ylpropylamino)pyrido[2,3-d]pyrimidin-7-yl]urea is sourced from PubChem (CID 5328145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).