N-(3,4-dichloro-2-fluorophenyl)-6-pyrrolidin-3-ylsulfanylpyrido[3,2-d]pyrimidin-4-amine

C17H14Cl2FN5S — CID 156505237

IUPACN-(3,4-dichloro-2-fluorophenyl)-6-pyrrolidin-3-ylsulfanylpyrido[3,2-d]pyrimidin-4-amine
SMILESFc1c(Nc2ncnc3ccc(SC4CCNC4)nc23)ccc(Cl)c1Cl
InChIInChI=1S/C17H14Cl2FN5S/c18-10-1-2-11(15(20)14(10)19)24-17-16-12(22-8-23-17)3-4-13(25-16)26-9-5-6-21-7-9/h1-4,8-9,21H,5-7H2,(H,22,23,24)
InChIKeyMPPWZHNNENXINN-UHFFFAOYSA-N
MW410.31 g/mol
LogP4.67
Rot. Bonds4

About N-(3,4-dichloro-2-fluorophenyl)-6-pyrrolidin-3-ylsulfanylpyrido[3,2-d]pyrimidin-4-amine

N-(3,4-dichloro-2-fluorophenyl)-6-pyrrolidin-3-ylsulfanylpyrido[3,2-d]pyrimidin-4-amine (PubChem CID 156505237) has the molecular formula C17H14Cl2FN5S and a molecular weight of 410.31 g/mol. Its IUPAC name is N-(3,4-dichloro-2-fluorophenyl)-6-pyrrolidin-3-ylsulfanylpyrido[3,2-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-(3,4-dichloro-2-fluorophenyl)-6-pyrrolidin-3-ylsulfanylpyrido[3,2-d]pyrimidin-4-amine
PubChem CID156505237
Molecular FormulaC17H14Cl2FN5S
Molecular Weight410.31 g/mol
Exact Mass409.03
IUPAC NameN-(3,4-dichloro-2-fluorophenyl)-6-pyrrolidin-3-ylsulfanylpyrido[3,2-d]pyrimidin-4-amine
SMILESFc1c(Nc2ncnc3ccc(SC4CCNC4)nc23)ccc(Cl)c1Cl
InChIInChI=1S/C17H14Cl2FN5S/c18-10-1-2-11(15(20)14(10)19)24-17-16-12(22-8-23-17)3-4-13(25-16)26-9-5-6-21-7-9/h1-4,8-9,21H,5-7H2,(H,22,23,24)
InChIKeyMPPWZHNNENXINN-UHFFFAOYSA-N
XLogP4.67
TPSA62.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.31
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-dichloro-2-fluorophenyl)-6-pyrrolidin-3-ylsulfanylpyrido[3,2-d]pyrimidin-4-amine?
The IUPAC name of N-(3,4-dichloro-2-fluorophenyl)-6-pyrrolidin-3-ylsulfanylpyrido[3,2-d]pyrimidin-4-amine (CID 156505237) is N-(3,4-dichloro-2-fluorophenyl)-6-pyrrolidin-3-ylsulfanylpyrido[3,2-d]pyrimidin-4-amine.
What is the SMILES notation for N-(3,4-dichloro-2-fluorophenyl)-6-pyrrolidin-3-ylsulfanylpyrido[3,2-d]pyrimidin-4-amine?
The canonical SMILES for N-(3,4-dichloro-2-fluorophenyl)-6-pyrrolidin-3-ylsulfanylpyrido[3,2-d]pyrimidin-4-amine is Fc1c(Nc2ncnc3ccc(SC4CCNC4)nc23)ccc(Cl)c1Cl.
What is the InChIKey of N-(3,4-dichloro-2-fluorophenyl)-6-pyrrolidin-3-ylsulfanylpyrido[3,2-d]pyrimidin-4-amine?
The InChIKey is MPPWZHNNENXINN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl2FN5S/c18-10-1-2-11(15(20)14(10)19)24-17-16-12(22-8-23-17)3-4-13(25-16)26-9-5-6-21-7-9/h1-4,8-9,21H,5-7H2,(H,22,23,24).
What are the key properties of N-(3,4-dichloro-2-fluorophenyl)-6-pyrrolidin-3-ylsulfanylpyrido[3,2-d]pyrimidin-4-amine?
N-(3,4-dichloro-2-fluorophenyl)-6-pyrrolidin-3-ylsulfanylpyrido[3,2-d]pyrimidin-4-amine has a molecular weight of 410.31 g/mol, XLogP of 4.67, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dichloro-2-fluorophenyl)-6-pyrrolidin-3-ylsulfanylpyrido[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 156505237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).