N-[(2-ethyl-3-pyridinyl)methyl]-2-[(3-fluoro-3-iodopyrrolidin-1-yl)methyl]pyrido[2,3-d]pyrimidin-4-amine

C20H22FIN6 — CID 170371731

IUPACN-[(2-ethyl-3-pyridinyl)methyl]-2-[(3-fluoro-3-iodopyrrolidin-1-yl)methyl]pyrido[2,3-d]pyrimidin-4-amine
SMILESCCc1ncccc1CNc1nc(CN2CCC(F)(I)C2)nc2ncccc12
InChIInChI=1S/C20H22FIN6/c1-2-16-14(5-3-8-23-16)11-25-19-15-6-4-9-24-18(15)26-17(27-19)12-28-10-7-20(21,22)13-28/h3-6,8-9H,2,7,10-13H2,1H3,(H,24,25,26,27)
InChIKeyYJKMYKPWVORMTD-UHFFFAOYSA-N
MW492.34 g/mol
LogP3.90
Rot. Bonds6

About N-[(2-ethyl-3-pyridinyl)methyl]-2-[(3-fluoro-3-iodopyrrolidin-1-yl)methyl]pyrido[2,3-d]pyrimidin-4-amine

N-[(2-ethyl-3-pyridinyl)methyl]-2-[(3-fluoro-3-iodopyrrolidin-1-yl)methyl]pyrido[2,3-d]pyrimidin-4-amine (PubChem CID 170371731) has the molecular formula C20H22FIN6 and a molecular weight of 492.34 g/mol. Its IUPAC name is N-[(2-ethyl-3-pyridinyl)methyl]-2-[(3-fluoro-3-iodopyrrolidin-1-yl)methyl]pyrido[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[(2-ethyl-3-pyridinyl)methyl]-2-[(3-fluoro-3-iodopyrrolidin-1-yl)methyl]pyrido[2,3-d]pyrimidin-4-amine
PubChem CID170371731
Molecular FormulaC20H22FIN6
Molecular Weight492.34 g/mol
Exact Mass492.09
IUPAC NameN-[(2-ethyl-3-pyridinyl)methyl]-2-[(3-fluoro-3-iodopyrrolidin-1-yl)methyl]pyrido[2,3-d]pyrimidin-4-amine
SMILESCCc1ncccc1CNc1nc(CN2CCC(F)(I)C2)nc2ncccc12
InChIInChI=1S/C20H22FIN6/c1-2-16-14(5-3-8-23-16)11-25-19-15-6-4-9-24-18(15)26-17(27-19)12-28-10-7-20(21,22)13-28/h3-6,8-9H,2,7,10-13H2,1H3,(H,24,25,26,27)
InChIKeyYJKMYKPWVORMTD-UHFFFAOYSA-N
XLogP3.90
TPSA66.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.34
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2-ethyl-3-pyridinyl)methyl]-2-[(3-fluoro-3-iodopyrrolidin-1-yl)methyl]pyrido[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-[(2-ethyl-3-pyridinyl)methyl]-2-[(3-fluoro-3-iodopyrrolidin-1-yl)methyl]pyrido[2,3-d]pyrimidin-4-amine (CID 170371731) is N-[(2-ethyl-3-pyridinyl)methyl]-2-[(3-fluoro-3-iodopyrrolidin-1-yl)methyl]pyrido[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-[(2-ethyl-3-pyridinyl)methyl]-2-[(3-fluoro-3-iodopyrrolidin-1-yl)methyl]pyrido[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-[(2-ethyl-3-pyridinyl)methyl]-2-[(3-fluoro-3-iodopyrrolidin-1-yl)methyl]pyrido[2,3-d]pyrimidin-4-amine is CCc1ncccc1CNc1nc(CN2CCC(F)(I)C2)nc2ncccc12.
What is the InChIKey of N-[(2-ethyl-3-pyridinyl)methyl]-2-[(3-fluoro-3-iodopyrrolidin-1-yl)methyl]pyrido[2,3-d]pyrimidin-4-amine?
The InChIKey is YJKMYKPWVORMTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FIN6/c1-2-16-14(5-3-8-23-16)11-25-19-15-6-4-9-24-18(15)26-17(27-19)12-28-10-7-20(21,22)13-28/h3-6,8-9H,2,7,10-13H2,1H3,(H,24,25,26,27).
What are the key properties of N-[(2-ethyl-3-pyridinyl)methyl]-2-[(3-fluoro-3-iodopyrrolidin-1-yl)methyl]pyrido[2,3-d]pyrimidin-4-amine?
N-[(2-ethyl-3-pyridinyl)methyl]-2-[(3-fluoro-3-iodopyrrolidin-1-yl)methyl]pyrido[2,3-d]pyrimidin-4-amine has a molecular weight of 492.34 g/mol, XLogP of 3.90, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-ethyl-3-pyridinyl)methyl]-2-[(3-fluoro-3-iodopyrrolidin-1-yl)methyl]pyrido[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 170371731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).