N-[1-[4-(difluoromethoxy)phenyl]propyl]-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide

C23H29F2N5O3 — CID 72679918

IUPACN-[1-[4-(difluoromethoxy)phenyl]propyl]-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
SMILESCCC(NC(=O)N1CCc2cnc(NC3CCOCC3)nc2C1)c1ccc(OC(F)F)cc1
InChIInChI=1S/C23H29F2N5O3/c1-2-19(15-3-5-18(6-4-15)33-21(24)25)29-23(31)30-10-7-16-13-26-22(28-20(16)14-30)27-17-8-11-32-12-9-17/h3-6,13,17,19,21H,2,7-12,14H2,1H3,(H,29,31)(H,26,27,28)
InChIKeyHEDQQMCTHYPWRU-UHFFFAOYSA-N
MW461.51 g/mol
LogP3.89
Rot. Bonds7

About N-[1-[4-(difluoromethoxy)phenyl]propyl]-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide

N-[1-[4-(difluoromethoxy)phenyl]propyl]-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide (PubChem CID 72679918) has the molecular formula C23H29F2N5O3 and a molecular weight of 461.51 g/mol. Its IUPAC name is N-[1-[4-(difluoromethoxy)phenyl]propyl]-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound NameN-[1-[4-(difluoromethoxy)phenyl]propyl]-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
PubChem CID72679918
Molecular FormulaC23H29F2N5O3
Molecular Weight461.51 g/mol
Exact Mass461.22
IUPAC NameN-[1-[4-(difluoromethoxy)phenyl]propyl]-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
SMILESCCC(NC(=O)N1CCc2cnc(NC3CCOCC3)nc2C1)c1ccc(OC(F)F)cc1
InChIInChI=1S/C23H29F2N5O3/c1-2-19(15-3-5-18(6-4-15)33-21(24)25)29-23(31)30-10-7-16-13-26-22(28-20(16)14-30)27-17-8-11-32-12-9-17/h3-6,13,17,19,21H,2,7-12,14H2,1H3,(H,29,31)(H,26,27,28)
InChIKeyHEDQQMCTHYPWRU-UHFFFAOYSA-N
XLogP3.89
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.51
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(difluoromethoxy)phenyl]propyl]-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?
The IUPAC name of N-[1-[4-(difluoromethoxy)phenyl]propyl]-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide (CID 72679918) is N-[1-[4-(difluoromethoxy)phenyl]propyl]-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide.
What is the SMILES notation for N-[1-[4-(difluoromethoxy)phenyl]propyl]-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?
The canonical SMILES for N-[1-[4-(difluoromethoxy)phenyl]propyl]-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide is CCC(NC(=O)N1CCc2cnc(NC3CCOCC3)nc2C1)c1ccc(OC(F)F)cc1.
What is the InChIKey of N-[1-[4-(difluoromethoxy)phenyl]propyl]-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?
The InChIKey is HEDQQMCTHYPWRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F2N5O3/c1-2-19(15-3-5-18(6-4-15)33-21(24)25)29-23(31)30-10-7-16-13-26-22(28-20(16)14-30)27-17-8-11-32-12-9-17/h3-6,13,17,19,21H,2,7-12,14H2,1H3,(H,29,31)(H,26,27,28).
What are the key properties of N-[1-[4-(difluoromethoxy)phenyl]propyl]-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?
N-[1-[4-(difluoromethoxy)phenyl]propyl]-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide has a molecular weight of 461.51 g/mol, XLogP of 3.89, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(difluoromethoxy)phenyl]propyl]-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 72679918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).