1-[1-[[7-chloro-8-fluoro-4-(1,4-oxazepan-4-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]-N,N-dimethylmethanamine

C19H25ClFN5O2 — CID 166139881

IUPAC1-[1-[[7-chloro-8-fluoro-4-(1,4-oxazepan-4-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]-N,N-dimethylmethanamine
SMILESCN(C)CC1(COc2nc(N3CCCOCC3)c3cnc(Cl)c(F)c3n2)CC1
InChIInChI=1S/C19H25ClFN5O2/c1-25(2)11-19(4-5-19)12-28-18-23-15-13(10-22-16(20)14(15)21)17(24-18)26-6-3-8-27-9-7-26/h10H,3-9,11-12H2,1-2H3
InChIKeyHSUGNRDUYBGKEB-UHFFFAOYSA-N
MW409.89 g/mol
LogP2.76
Rot. Bonds6

About 1-[1-[[7-chloro-8-fluoro-4-(1,4-oxazepan-4-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]-N,N-dimethylmethanamine

1-[1-[[7-chloro-8-fluoro-4-(1,4-oxazepan-4-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]-N,N-dimethylmethanamine (PubChem CID 166139881) has the molecular formula C19H25ClFN5O2 and a molecular weight of 409.89 g/mol. Its IUPAC name is 1-[1-[[7-chloro-8-fluoro-4-(1,4-oxazepan-4-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]-N,N-dimethylmethanamine.

Molecular Properties

Compound Name1-[1-[[7-chloro-8-fluoro-4-(1,4-oxazepan-4-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]-N,N-dimethylmethanamine
PubChem CID166139881
Molecular FormulaC19H25ClFN5O2
Molecular Weight409.89 g/mol
Exact Mass409.17
IUPAC Name1-[1-[[7-chloro-8-fluoro-4-(1,4-oxazepan-4-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]-N,N-dimethylmethanamine
SMILESCN(C)CC1(COc2nc(N3CCCOCC3)c3cnc(Cl)c(F)c3n2)CC1
InChIInChI=1S/C19H25ClFN5O2/c1-25(2)11-19(4-5-19)12-28-18-23-15-13(10-22-16(20)14(15)21)17(24-18)26-6-3-8-27-9-7-26/h10H,3-9,11-12H2,1-2H3
InChIKeyHSUGNRDUYBGKEB-UHFFFAOYSA-N
XLogP2.76
TPSA63.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.89
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[[7-chloro-8-fluoro-4-(1,4-oxazepan-4-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]-N,N-dimethylmethanamine?
The IUPAC name of 1-[1-[[7-chloro-8-fluoro-4-(1,4-oxazepan-4-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]-N,N-dimethylmethanamine (CID 166139881) is 1-[1-[[7-chloro-8-fluoro-4-(1,4-oxazepan-4-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]-N,N-dimethylmethanamine.
What is the SMILES notation for 1-[1-[[7-chloro-8-fluoro-4-(1,4-oxazepan-4-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]-N,N-dimethylmethanamine?
The canonical SMILES for 1-[1-[[7-chloro-8-fluoro-4-(1,4-oxazepan-4-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]-N,N-dimethylmethanamine is CN(C)CC1(COc2nc(N3CCCOCC3)c3cnc(Cl)c(F)c3n2)CC1.
What is the InChIKey of 1-[1-[[7-chloro-8-fluoro-4-(1,4-oxazepan-4-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]-N,N-dimethylmethanamine?
The InChIKey is HSUGNRDUYBGKEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25ClFN5O2/c1-25(2)11-19(4-5-19)12-28-18-23-15-13(10-22-16(20)14(15)21)17(24-18)26-6-3-8-27-9-7-26/h10H,3-9,11-12H2,1-2H3.
What are the key properties of 1-[1-[[7-chloro-8-fluoro-4-(1,4-oxazepan-4-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]-N,N-dimethylmethanamine?
1-[1-[[7-chloro-8-fluoro-4-(1,4-oxazepan-4-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]-N,N-dimethylmethanamine has a molecular weight of 409.89 g/mol, XLogP of 2.76, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[[7-chloro-8-fluoro-4-(1,4-oxazepan-4-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]-N,N-dimethylmethanamine is sourced from PubChem (CID 166139881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).