4-[7-chloro-8-fluoro-2-[(2-methyl-1-propylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol

C22H31ClFN5O3 — CID 164534855

IUPAC4-[7-chloro-8-fluoro-2-[(2-methyl-1-propylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol
SMILESCCCN1CCCC1(C)COc1nc(N2CCOCC(C)(O)C2)c2cnc(Cl)c(F)c2n1
InChIInChI=1S/C22H31ClFN5O3/c1-4-7-29-8-5-6-21(29,2)13-32-20-26-17-15(11-25-18(23)16(17)24)19(27-20)28-9-10-31-14-22(3,30)12-28/h11,30H,4-10,12-14H2,1-3H3
InChIKeyPKTGSQLCVUFXOS-UHFFFAOYSA-N
MW467.97 g/mol
LogP3.05
Rot. Bonds6

About 4-[7-chloro-8-fluoro-2-[(2-methyl-1-propylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol

4-[7-chloro-8-fluoro-2-[(2-methyl-1-propylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol (PubChem CID 164534855) has the molecular formula C22H31ClFN5O3 and a molecular weight of 467.97 g/mol. Its IUPAC name is 4-[7-chloro-8-fluoro-2-[(2-methyl-1-propylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol.

Molecular Properties

Compound Name4-[7-chloro-8-fluoro-2-[(2-methyl-1-propylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol
PubChem CID164534855
Molecular FormulaC22H31ClFN5O3
Molecular Weight467.97 g/mol
Exact Mass467.21
IUPAC Name4-[7-chloro-8-fluoro-2-[(2-methyl-1-propylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol
SMILESCCCN1CCCC1(C)COc1nc(N2CCOCC(C)(O)C2)c2cnc(Cl)c(F)c2n1
InChIInChI=1S/C22H31ClFN5O3/c1-4-7-29-8-5-6-21(29,2)13-32-20-26-17-15(11-25-18(23)16(17)24)19(27-20)28-9-10-31-14-22(3,30)12-28/h11,30H,4-10,12-14H2,1-3H3
InChIKeyPKTGSQLCVUFXOS-UHFFFAOYSA-N
XLogP3.05
TPSA83.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.97
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[7-chloro-8-fluoro-2-[(2-methyl-1-propylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[7-chloro-8-fluoro-2-[(2-methyl-1-propylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol?
The IUPAC name of 4-[7-chloro-8-fluoro-2-[(2-methyl-1-propylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol (CID 164534855) is 4-[7-chloro-8-fluoro-2-[(2-methyl-1-propylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol.
What is the SMILES notation for 4-[7-chloro-8-fluoro-2-[(2-methyl-1-propylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol?
The canonical SMILES for 4-[7-chloro-8-fluoro-2-[(2-methyl-1-propylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol is CCCN1CCCC1(C)COc1nc(N2CCOCC(C)(O)C2)c2cnc(Cl)c(F)c2n1.
What is the InChIKey of 4-[7-chloro-8-fluoro-2-[(2-methyl-1-propylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol?
The InChIKey is PKTGSQLCVUFXOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31ClFN5O3/c1-4-7-29-8-5-6-21(29,2)13-32-20-26-17-15(11-25-18(23)16(17)24)19(27-20)28-9-10-31-14-22(3,30)12-28/h11,30H,4-10,12-14H2,1-3H3.
What are the key properties of 4-[7-chloro-8-fluoro-2-[(2-methyl-1-propylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol?
4-[7-chloro-8-fluoro-2-[(2-methyl-1-propylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol has a molecular weight of 467.97 g/mol, XLogP of 3.05, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-chloro-8-fluoro-2-[(2-methyl-1-propylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol is sourced from PubChem (CID 164534855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).