4-chloro-3-(cyclopropylmethyl)-2-[1-(4-ethyl-1,4-diazepan-1-yl)butyl]-6-fluoro-4H-pyrido[2,3-d]pyrimidine

C22H33ClFN5 — CID 166046828

IUPAC4-chloro-3-(cyclopropylmethyl)-2-[1-(4-ethyl-1,4-diazepan-1-yl)butyl]-6-fluoro-4H-pyrido[2,3-d]pyrimidine
SMILESCCCC(C1=Nc2ncc(F)cc2C(Cl)N1CC1CC1)N1CCCN(CC)CC1
InChIInChI=1S/C22H33ClFN5/c1-3-6-19(28-10-5-9-27(4-2)11-12-28)22-26-21-18(13-17(24)14-25-21)20(23)29(22)15-16-7-8-16/h13-14,16,19-20H,3-12,15H2,1-2H3
InChIKeyMBJZTDGGWBADSH-UHFFFAOYSA-N
MW421.99 g/mol
LogP4.41
Rot. Bonds7

About 4-chloro-3-(cyclopropylmethyl)-2-[1-(4-ethyl-1,4-diazepan-1-yl)butyl]-6-fluoro-4H-pyrido[2,3-d]pyrimidine

4-chloro-3-(cyclopropylmethyl)-2-[1-(4-ethyl-1,4-diazepan-1-yl)butyl]-6-fluoro-4H-pyrido[2,3-d]pyrimidine (PubChem CID 166046828) has the molecular formula C22H33ClFN5 and a molecular weight of 421.99 g/mol. Its IUPAC name is 4-chloro-3-(cyclopropylmethyl)-2-[1-(4-ethyl-1,4-diazepan-1-yl)butyl]-6-fluoro-4H-pyrido[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-chloro-3-(cyclopropylmethyl)-2-[1-(4-ethyl-1,4-diazepan-1-yl)butyl]-6-fluoro-4H-pyrido[2,3-d]pyrimidine
PubChem CID166046828
Molecular FormulaC22H33ClFN5
Molecular Weight421.99 g/mol
Exact Mass421.24
IUPAC Name4-chloro-3-(cyclopropylmethyl)-2-[1-(4-ethyl-1,4-diazepan-1-yl)butyl]-6-fluoro-4H-pyrido[2,3-d]pyrimidine
SMILESCCCC(C1=Nc2ncc(F)cc2C(Cl)N1CC1CC1)N1CCCN(CC)CC1
InChIInChI=1S/C22H33ClFN5/c1-3-6-19(28-10-5-9-27(4-2)11-12-28)22-26-21-18(13-17(24)14-25-21)20(23)29(22)15-16-7-8-16/h13-14,16,19-20H,3-12,15H2,1-2H3
InChIKeyMBJZTDGGWBADSH-UHFFFAOYSA-N
XLogP4.41
TPSA34.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.99
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(cyclopropylmethyl)-2-[1-(4-ethyl-1,4-diazepan-1-yl)butyl]-6-fluoro-4H-pyrido[2,3-d]pyrimidine?
The IUPAC name of 4-chloro-3-(cyclopropylmethyl)-2-[1-(4-ethyl-1,4-diazepan-1-yl)butyl]-6-fluoro-4H-pyrido[2,3-d]pyrimidine (CID 166046828) is 4-chloro-3-(cyclopropylmethyl)-2-[1-(4-ethyl-1,4-diazepan-1-yl)butyl]-6-fluoro-4H-pyrido[2,3-d]pyrimidine.
What is the SMILES notation for 4-chloro-3-(cyclopropylmethyl)-2-[1-(4-ethyl-1,4-diazepan-1-yl)butyl]-6-fluoro-4H-pyrido[2,3-d]pyrimidine?
The canonical SMILES for 4-chloro-3-(cyclopropylmethyl)-2-[1-(4-ethyl-1,4-diazepan-1-yl)butyl]-6-fluoro-4H-pyrido[2,3-d]pyrimidine is CCCC(C1=Nc2ncc(F)cc2C(Cl)N1CC1CC1)N1CCCN(CC)CC1.
What is the InChIKey of 4-chloro-3-(cyclopropylmethyl)-2-[1-(4-ethyl-1,4-diazepan-1-yl)butyl]-6-fluoro-4H-pyrido[2,3-d]pyrimidine?
The InChIKey is MBJZTDGGWBADSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33ClFN5/c1-3-6-19(28-10-5-9-27(4-2)11-12-28)22-26-21-18(13-17(24)14-25-21)20(23)29(22)15-16-7-8-16/h13-14,16,19-20H,3-12,15H2,1-2H3.
What are the key properties of 4-chloro-3-(cyclopropylmethyl)-2-[1-(4-ethyl-1,4-diazepan-1-yl)butyl]-6-fluoro-4H-pyrido[2,3-d]pyrimidine?
4-chloro-3-(cyclopropylmethyl)-2-[1-(4-ethyl-1,4-diazepan-1-yl)butyl]-6-fluoro-4H-pyrido[2,3-d]pyrimidine has a molecular weight of 421.99 g/mol, XLogP of 4.41, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(cyclopropylmethyl)-2-[1-(4-ethyl-1,4-diazepan-1-yl)butyl]-6-fluoro-4H-pyrido[2,3-d]pyrimidine is sourced from PubChem (CID 166046828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).