N-[3-chloro-4-(3-piperazin-1-ylpropoxy)phenyl]-7-[4-iodo-3-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine

C27H29ClF3IN6O — CID 139372420

IUPACN-[3-chloro-4-(3-piperazin-1-ylpropoxy)phenyl]-7-[4-iodo-3-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine
SMILESFC(F)(F)c1cc(N2CCc3c(ncnc3Nc3ccc(OCCCN4CCNCC4)c(Cl)c3)C2)ccc1I
InChIInChI=1S/C27H29ClF3IN6O/c28-22-14-18(2-5-25(22)39-13-1-9-37-11-7-33-8-12-37)36-26-20-6-10-38(16-24(20)34-17-35-26)19-3-4-23(32)21(15-19)27(29,30)31/h2-5,14-15,17,33H,1,6-13,16H2,(H,34,35,36)
InChIKeyMDVJPIHNQGCPQS-UHFFFAOYSA-N
MW672.92 g/mol
LogP5.73
Rot. Bonds8

About N-[3-chloro-4-(3-piperazin-1-ylpropoxy)phenyl]-7-[4-iodo-3-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine

N-[3-chloro-4-(3-piperazin-1-ylpropoxy)phenyl]-7-[4-iodo-3-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine (PubChem CID 139372420) has the molecular formula C27H29ClF3IN6O and a molecular weight of 672.92 g/mol. Its IUPAC name is N-[3-chloro-4-(3-piperazin-1-ylpropoxy)phenyl]-7-[4-iodo-3-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[3-chloro-4-(3-piperazin-1-ylpropoxy)phenyl]-7-[4-iodo-3-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine
PubChem CID139372420
Molecular FormulaC27H29ClF3IN6O
Molecular Weight672.92 g/mol
Exact Mass672.11
IUPAC NameN-[3-chloro-4-(3-piperazin-1-ylpropoxy)phenyl]-7-[4-iodo-3-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine
SMILESFC(F)(F)c1cc(N2CCc3c(ncnc3Nc3ccc(OCCCN4CCNCC4)c(Cl)c3)C2)ccc1I
InChIInChI=1S/C27H29ClF3IN6O/c28-22-14-18(2-5-25(22)39-13-1-9-37-11-7-33-8-12-37)36-26-20-6-10-38(16-24(20)34-17-35-26)19-3-4-23(32)21(15-19)27(29,30)31/h2-5,14-15,17,33H,1,6-13,16H2,(H,34,35,36)
InChIKeyMDVJPIHNQGCPQS-UHFFFAOYSA-N
XLogP5.73
TPSA65.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.92
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-(3-piperazin-1-ylpropoxy)phenyl]-7-[4-iodo-3-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine?
The IUPAC name of N-[3-chloro-4-(3-piperazin-1-ylpropoxy)phenyl]-7-[4-iodo-3-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine (CID 139372420) is N-[3-chloro-4-(3-piperazin-1-ylpropoxy)phenyl]-7-[4-iodo-3-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for N-[3-chloro-4-(3-piperazin-1-ylpropoxy)phenyl]-7-[4-iodo-3-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine?
The canonical SMILES for N-[3-chloro-4-(3-piperazin-1-ylpropoxy)phenyl]-7-[4-iodo-3-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine is FC(F)(F)c1cc(N2CCc3c(ncnc3Nc3ccc(OCCCN4CCNCC4)c(Cl)c3)C2)ccc1I.
What is the InChIKey of N-[3-chloro-4-(3-piperazin-1-ylpropoxy)phenyl]-7-[4-iodo-3-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine?
The InChIKey is MDVJPIHNQGCPQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClF3IN6O/c28-22-14-18(2-5-25(22)39-13-1-9-37-11-7-33-8-12-37)36-26-20-6-10-38(16-24(20)34-17-35-26)19-3-4-23(32)21(15-19)27(29,30)31/h2-5,14-15,17,33H,1,6-13,16H2,(H,34,35,36).
What are the key properties of N-[3-chloro-4-(3-piperazin-1-ylpropoxy)phenyl]-7-[4-iodo-3-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine?
N-[3-chloro-4-(3-piperazin-1-ylpropoxy)phenyl]-7-[4-iodo-3-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine has a molecular weight of 672.92 g/mol, XLogP of 5.73, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-(3-piperazin-1-ylpropoxy)phenyl]-7-[4-iodo-3-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 139372420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).