2-amino-1'-(5-chloro-3-fluoro-2-pyridinyl)spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,4'-piperidine]-4-one

C16H17ClFN5O — CID 155508330

IUPAC2-amino-1'-(5-chloro-3-fluoro-2-pyridinyl)spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,4'-piperidine]-4-one
SMILESNc1nc2c(c(=O)[nH]1)CCC21CCN(c2ncc(Cl)cc2F)CC1
InChIInChI=1S/C16H17ClFN5O/c17-9-7-11(18)13(20-8-9)23-5-3-16(4-6-23)2-1-10-12(16)21-15(19)22-14(10)24/h7-8H,1-6H2,(H3,19,21,22,24)
InChIKeyXXXHANUEYJGTCO-UHFFFAOYSA-N
MW349.80 g/mol
LogP2.02
Rot. Bonds1

About 2-amino-1'-(5-chloro-3-fluoro-2-pyridinyl)spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,4'-piperidine]-4-one

2-amino-1'-(5-chloro-3-fluoro-2-pyridinyl)spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,4'-piperidine]-4-one (PubChem CID 155508330) has the molecular formula C16H17ClFN5O and a molecular weight of 349.80 g/mol. Its IUPAC name is 2-amino-1'-(5-chloro-3-fluoro-2-pyridinyl)spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,4'-piperidine]-4-one.

Molecular Properties

Compound Name2-amino-1'-(5-chloro-3-fluoro-2-pyridinyl)spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,4'-piperidine]-4-one
PubChem CID155508330
Molecular FormulaC16H17ClFN5O
Molecular Weight349.80 g/mol
Exact Mass349.11
IUPAC Name2-amino-1'-(5-chloro-3-fluoro-2-pyridinyl)spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,4'-piperidine]-4-one
SMILESNc1nc2c(c(=O)[nH]1)CCC21CCN(c2ncc(Cl)cc2F)CC1
InChIInChI=1S/C16H17ClFN5O/c17-9-7-11(18)13(20-8-9)23-5-3-16(4-6-23)2-1-10-12(16)21-15(19)22-14(10)24/h7-8H,1-6H2,(H3,19,21,22,24)
InChIKeyXXXHANUEYJGTCO-UHFFFAOYSA-N
XLogP2.02
TPSA87.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.80
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-1'-(5-chloro-3-fluoro-2-pyridinyl)spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,4'-piperidine]-4-one?
The IUPAC name of 2-amino-1'-(5-chloro-3-fluoro-2-pyridinyl)spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,4'-piperidine]-4-one (CID 155508330) is 2-amino-1'-(5-chloro-3-fluoro-2-pyridinyl)spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,4'-piperidine]-4-one.
What is the SMILES notation for 2-amino-1'-(5-chloro-3-fluoro-2-pyridinyl)spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,4'-piperidine]-4-one?
The canonical SMILES for 2-amino-1'-(5-chloro-3-fluoro-2-pyridinyl)spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,4'-piperidine]-4-one is Nc1nc2c(c(=O)[nH]1)CCC21CCN(c2ncc(Cl)cc2F)CC1.
What is the InChIKey of 2-amino-1'-(5-chloro-3-fluoro-2-pyridinyl)spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,4'-piperidine]-4-one?
The InChIKey is XXXHANUEYJGTCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClFN5O/c17-9-7-11(18)13(20-8-9)23-5-3-16(4-6-23)2-1-10-12(16)21-15(19)22-14(10)24/h7-8H,1-6H2,(H3,19,21,22,24).
What are the key properties of 2-amino-1'-(5-chloro-3-fluoro-2-pyridinyl)spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,4'-piperidine]-4-one?
2-amino-1'-(5-chloro-3-fluoro-2-pyridinyl)spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,4'-piperidine]-4-one has a molecular weight of 349.80 g/mol, XLogP of 2.02, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1'-(5-chloro-3-fluoro-2-pyridinyl)spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,4'-piperidine]-4-one is sourced from PubChem (CID 155508330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).