7-chloro-8-fluoro-N-methyl-2-methylsulfonyl-4-(1,4-oxazepan-4-yl)pyrido[4,3-d]pyrimidin-5-amine

C14H17ClFN5O3S — CID 176594030

IUPAC7-chloro-8-fluoro-N-methyl-2-methylsulfonyl-4-(1,4-oxazepan-4-yl)pyrido[4,3-d]pyrimidin-5-amine
SMILESCNc1nc(Cl)c(F)c2nc(S(C)(=O)=O)nc(N3CCCOCC3)c12
InChIInChI=1S/C14H17ClFN5O3S/c1-17-12-8-10(9(16)11(15)19-12)18-14(25(2,22)23)20-13(8)21-4-3-6-24-7-5-21/h3-7H2,1-2H3,(H,17,19)
InChIKeySXHBJPKEVNOONP-UHFFFAOYSA-N
MW389.84 g/mol
LogP1.49
Rot. Bonds3

About 7-chloro-8-fluoro-N-methyl-2-methylsulfonyl-4-(1,4-oxazepan-4-yl)pyrido[4,3-d]pyrimidin-5-amine

7-chloro-8-fluoro-N-methyl-2-methylsulfonyl-4-(1,4-oxazepan-4-yl)pyrido[4,3-d]pyrimidin-5-amine (PubChem CID 176594030) has the molecular formula C14H17ClFN5O3S and a molecular weight of 389.84 g/mol. Its IUPAC name is 7-chloro-8-fluoro-N-methyl-2-methylsulfonyl-4-(1,4-oxazepan-4-yl)pyrido[4,3-d]pyrimidin-5-amine.

Molecular Properties

Compound Name7-chloro-8-fluoro-N-methyl-2-methylsulfonyl-4-(1,4-oxazepan-4-yl)pyrido[4,3-d]pyrimidin-5-amine
PubChem CID176594030
Molecular FormulaC14H17ClFN5O3S
Molecular Weight389.84 g/mol
Exact Mass389.07
IUPAC Name7-chloro-8-fluoro-N-methyl-2-methylsulfonyl-4-(1,4-oxazepan-4-yl)pyrido[4,3-d]pyrimidin-5-amine
SMILESCNc1nc(Cl)c(F)c2nc(S(C)(=O)=O)nc(N3CCCOCC3)c12
InChIInChI=1S/C14H17ClFN5O3S/c1-17-12-8-10(9(16)11(15)19-12)18-14(25(2,22)23)20-13(8)21-4-3-6-24-7-5-21/h3-7H2,1-2H3,(H,17,19)
InChIKeySXHBJPKEVNOONP-UHFFFAOYSA-N
XLogP1.49
TPSA97.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.84
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-(7-chloro-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-4-yl)-1,4-oxazepane
CID 166139873
13-[1-(4-bromo-1,3-thiazol-5-yl)ethyl]-7-chloro-6-fluoro-3-methylsulfonyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene
CID 171756680
5-[(1R)-1-(7-chloro-6-fluoro-3-methylsulfonyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl)ethyl]-N-methylphosphanylpyrimidin-4-amine
CID 175630459
methane;methyl 2-chloro-5-fluoro-6-morpholin-4-ylpyrimidine-4-carboxylate;methyl 2,6-dichloro-5-fluoropyrimidine-4-carboxylate;oxane
CID 165061597
4-(5-methylsulfonyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)morpholine
CID 90706830
tert-butyl N-[4'-chloro-1'-fluoro-2-methylsulfonyl-4-(1,4-oxazepan-4-yl)spiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-2'-yl]carbamate
CID 171640793
4-[7-chloro-5-ethoxy-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1,4-oxazepane
CID 176594350
5-benzyl-4-chloro-2-methylsulfonyl-6-pyrrolidin-1-ylpyrimidine
CID 58922965
4-(7-bromo-2-chloro-8-fluoroquinazolin-4-yl)-1,4-oxazepane
CID 166162600
2,3-dichloro-N-(6-chloro-3-methoxy-5-morpholin-4-ylpyrazin-2-yl)benzenesulfonamide
CID 10310554
4-(5,6-dichloro-2-methylpyrimidin-4-yl)morpholine
CID 134511412
N,5,6-trimethyl-2-morpholin-4-ylpyrimidin-4-amine
CID 62192217

Frequently Asked Questions

What is the IUPAC name of 7-chloro-8-fluoro-N-methyl-2-methylsulfonyl-4-(1,4-oxazepan-4-yl)pyrido[4,3-d]pyrimidin-5-amine?
The IUPAC name of 7-chloro-8-fluoro-N-methyl-2-methylsulfonyl-4-(1,4-oxazepan-4-yl)pyrido[4,3-d]pyrimidin-5-amine (CID 176594030) is 7-chloro-8-fluoro-N-methyl-2-methylsulfonyl-4-(1,4-oxazepan-4-yl)pyrido[4,3-d]pyrimidin-5-amine.
What is the SMILES notation for 7-chloro-8-fluoro-N-methyl-2-methylsulfonyl-4-(1,4-oxazepan-4-yl)pyrido[4,3-d]pyrimidin-5-amine?
The canonical SMILES for 7-chloro-8-fluoro-N-methyl-2-methylsulfonyl-4-(1,4-oxazepan-4-yl)pyrido[4,3-d]pyrimidin-5-amine is CNc1nc(Cl)c(F)c2nc(S(C)(=O)=O)nc(N3CCCOCC3)c12.
What is the InChIKey of 7-chloro-8-fluoro-N-methyl-2-methylsulfonyl-4-(1,4-oxazepan-4-yl)pyrido[4,3-d]pyrimidin-5-amine?
The InChIKey is SXHBJPKEVNOONP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClFN5O3S/c1-17-12-8-10(9(16)11(15)19-12)18-14(25(2,22)23)20-13(8)21-4-3-6-24-7-5-21/h3-7H2,1-2H3,(H,17,19).
What are the key properties of 7-chloro-8-fluoro-N-methyl-2-methylsulfonyl-4-(1,4-oxazepan-4-yl)pyrido[4,3-d]pyrimidin-5-amine?
7-chloro-8-fluoro-N-methyl-2-methylsulfonyl-4-(1,4-oxazepan-4-yl)pyrido[4,3-d]pyrimidin-5-amine has a molecular weight of 389.84 g/mol, XLogP of 1.49, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-8-fluoro-N-methyl-2-methylsulfonyl-4-(1,4-oxazepan-4-yl)pyrido[4,3-d]pyrimidin-5-amine is sourced from PubChem (CID 176594030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).