1-[7-chloro-8-fluoro-2-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol

C22H29ClFN5O2 — CID 164534543

IUPAC1-[7-chloro-8-fluoro-2-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol
SMILESCC1(O)CCCN(c2nc(OCC3(CN4CCCC4)CC3)nc3c(F)c(Cl)ncc23)C1
InChIInChI=1S/C22H29ClFN5O2/c1-21(30)5-4-10-29(12-21)19-15-11-25-18(23)16(24)17(15)26-20(27-19)31-14-22(6-7-22)13-28-8-2-3-9-28/h11,30H,2-10,12-14H2,1H3
InChIKeyMLNAODINZNEZAA-UHFFFAOYSA-N
MW449.96 g/mol
LogP3.42
Rot. Bonds6

About 1-[7-chloro-8-fluoro-2-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol

1-[7-chloro-8-fluoro-2-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol (PubChem CID 164534543) has the molecular formula C22H29ClFN5O2 and a molecular weight of 449.96 g/mol. Its IUPAC name is 1-[7-chloro-8-fluoro-2-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol.

Molecular Properties

Compound Name1-[7-chloro-8-fluoro-2-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol
PubChem CID164534543
Molecular FormulaC22H29ClFN5O2
Molecular Weight449.96 g/mol
Exact Mass449.20
IUPAC Name1-[7-chloro-8-fluoro-2-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol
SMILESCC1(O)CCCN(c2nc(OCC3(CN4CCCC4)CC3)nc3c(F)c(Cl)ncc23)C1
InChIInChI=1S/C22H29ClFN5O2/c1-21(30)5-4-10-29(12-21)19-15-11-25-18(23)16(24)17(15)26-20(27-19)31-14-22(6-7-22)13-28-8-2-3-9-28/h11,30H,2-10,12-14H2,1H3
InChIKeyMLNAODINZNEZAA-UHFFFAOYSA-N
XLogP3.42
TPSA74.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.96
LogP ≤ 53.42
H-Bond Donors ≤ 51
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-[7-chloro-8-fluoro-2-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol?
The IUPAC name of 1-[7-chloro-8-fluoro-2-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol (CID 164534543) is 1-[7-chloro-8-fluoro-2-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol.
What is the SMILES notation for 1-[7-chloro-8-fluoro-2-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol?
The canonical SMILES for 1-[7-chloro-8-fluoro-2-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol is CC1(O)CCCN(c2nc(OCC3(CN4CCCC4)CC3)nc3c(F)c(Cl)ncc23)C1.
What is the InChIKey of 1-[7-chloro-8-fluoro-2-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol?
The InChIKey is MLNAODINZNEZAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29ClFN5O2/c1-21(30)5-4-10-29(12-21)19-15-11-25-18(23)16(24)17(15)26-20(27-19)31-14-22(6-7-22)13-28-8-2-3-9-28/h11,30H,2-10,12-14H2,1H3.
What are the key properties of 1-[7-chloro-8-fluoro-2-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol?
1-[7-chloro-8-fluoro-2-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol has a molecular weight of 449.96 g/mol, XLogP of 3.42, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-chloro-8-fluoro-2-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol is sourced from PubChem (CID 164534543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).