N-[3-[7-(tert-butylcarbamoylamino)-2-(3-morpholin-4-ylpropylamino)pyrido[2,3-d]pyrimidin-6-yl]-2,4-dichlorophenyl]-3-(trifluoromethyl)benzamide

C33H35Cl2F3N8O3 — CID 59860303

IUPACN-[3-[7-(tert-butylcarbamoylamino)-2-(3-morpholin-4-ylpropylamino)pyrido[2,3-d]pyrimidin-6-yl]-2,4-dichlorophenyl]-3-(trifluoromethyl)benzamide
SMILESCC(C)(C)NC(=O)Nc1nc2nc(NCCCN3CCOCC3)ncc2cc1-c1c(Cl)ccc(NC(=O)c2cccc(C(F)(F)F)c2)c1Cl
InChIInChI=1S/C33H35Cl2F3N8O3/c1-32(2,3)45-31(48)44-28-22(17-20-18-40-30(43-27(20)42-28)39-10-5-11-46-12-14-49-15-13-46)25-23(34)8-9-24(26(25)35)41-29(47)19-6-4-7-21(16-19)33(36,37)38/h4,6-9,16-18H,5,10-15H2,1-3H3,(H,41,47)(H3,39,40,42,43,44,45,48)
InChIKeyZFHLOHMJCHWASV-UHFFFAOYSA-N
MW719.60 g/mol
LogP7.32
Rot. Bonds9

About N-[3-[7-(tert-butylcarbamoylamino)-2-(3-morpholin-4-ylpropylamino)pyrido[2,3-d]pyrimidin-6-yl]-2,4-dichlorophenyl]-3-(trifluoromethyl)benzamide

N-[3-[7-(tert-butylcarbamoylamino)-2-(3-morpholin-4-ylpropylamino)pyrido[2,3-d]pyrimidin-6-yl]-2,4-dichlorophenyl]-3-(trifluoromethyl)benzamide (PubChem CID 59860303) has the molecular formula C33H35Cl2F3N8O3 and a molecular weight of 719.60 g/mol. Its IUPAC name is N-[3-[7-(tert-butylcarbamoylamino)-2-(3-morpholin-4-ylpropylamino)pyrido[2,3-d]pyrimidin-6-yl]-2,4-dichlorophenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-[7-(tert-butylcarbamoylamino)-2-(3-morpholin-4-ylpropylamino)pyrido[2,3-d]pyrimidin-6-yl]-2,4-dichlorophenyl]-3-(trifluoromethyl)benzamide
PubChem CID59860303
Molecular FormulaC33H35Cl2F3N8O3
Molecular Weight719.60 g/mol
Exact Mass718.22
IUPAC NameN-[3-[7-(tert-butylcarbamoylamino)-2-(3-morpholin-4-ylpropylamino)pyrido[2,3-d]pyrimidin-6-yl]-2,4-dichlorophenyl]-3-(trifluoromethyl)benzamide
SMILESCC(C)(C)NC(=O)Nc1nc2nc(NCCCN3CCOCC3)ncc2cc1-c1c(Cl)ccc(NC(=O)c2cccc(C(F)(F)F)c2)c1Cl
InChIInChI=1S/C33H35Cl2F3N8O3/c1-32(2,3)45-31(48)44-28-22(17-20-18-40-30(43-27(20)42-28)39-10-5-11-46-12-14-49-15-13-46)25-23(34)8-9-24(26(25)35)41-29(47)19-6-4-7-21(16-19)33(36,37)38/h4,6-9,16-18H,5,10-15H2,1-3H3,(H,41,47)(H3,39,40,42,43,44,45,48)
InChIKeyZFHLOHMJCHWASV-UHFFFAOYSA-N
XLogP7.32
TPSA133.40 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.60
LogP ≤ 57.32
H-Bond Donors ≤ 54
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 N-[3-[7-(tert-butylcarbamoylamino)-2-(3-morpholin-4-ylpropylamino)pyrido[2,3-d]pyrimidin-6-yl]-2,4-dichlorophenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-[7-(tert-butylcarbamoylamino)-2-(3-morpholin-4-ylpropylamino)pyrido[2,3-d]pyrimidin-6-yl]-2,4-dichlorophenyl]-3-(trifluoromethyl)benzamide (CID 59860303) is N-[3-[7-(tert-butylcarbamoylamino)-2-(3-morpholin-4-ylpropylamino)pyrido[2,3-d]pyrimidin-6-yl]-2,4-dichlorophenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-[7-(tert-butylcarbamoylamino)-2-(3-morpholin-4-ylpropylamino)pyrido[2,3-d]pyrimidin-6-yl]-2,4-dichlorophenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-[7-(tert-butylcarbamoylamino)-2-(3-morpholin-4-ylpropylamino)pyrido[2,3-d]pyrimidin-6-yl]-2,4-dichlorophenyl]-3-(trifluoromethyl)benzamide is CC(C)(C)NC(=O)Nc1nc2nc(NCCCN3CCOCC3)ncc2cc1-c1c(Cl)ccc(NC(=O)c2cccc(C(F)(F)F)c2)c1Cl.
What is the InChIKey of N-[3-[7-(tert-butylcarbamoylamino)-2-(3-morpholin-4-ylpropylamino)pyrido[2,3-d]pyrimidin-6-yl]-2,4-dichlorophenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is ZFHLOHMJCHWASV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35Cl2F3N8O3/c1-32(2,3)45-31(48)44-28-22(17-20-18-40-30(43-27(20)42-28)39-10-5-11-46-12-14-49-15-13-46)25-23(34)8-9-24(26(25)35)41-29(47)19-6-4-7-21(16-19)33(36,37)38/h4,6-9,16-18H,5,10-15H2,1-3H3,(H,41,47)(H3,39,40,42,43,44,45,48).
What are the key properties of N-[3-[7-(tert-butylcarbamoylamino)-2-(3-morpholin-4-ylpropylamino)pyrido[2,3-d]pyrimidin-6-yl]-2,4-dichlorophenyl]-3-(trifluoromethyl)benzamide?
N-[3-[7-(tert-butylcarbamoylamino)-2-(3-morpholin-4-ylpropylamino)pyrido[2,3-d]pyrimidin-6-yl]-2,4-dichlorophenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 719.60 g/mol, XLogP of 7.32, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[7-(tert-butylcarbamoylamino)-2-(3-morpholin-4-ylpropylamino)pyrido[2,3-d]pyrimidin-6-yl]-2,4-dichlorophenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 59860303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).