(3R)-1-[7-chloro-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol

C20H27ClFN5O2 — CID 164534336

IUPAC(3R)-1-[7-chloro-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol
SMILESCN(C)CC1(COc2nc(N3CCC[C@@](C)(O)C3)c3cnc(Cl)c(F)c3n2)CC1
InChIInChI=1S/C20H27ClFN5O2/c1-19(28)5-4-8-27(10-19)17-13-9-23-16(21)14(22)15(13)24-18(25-17)29-12-20(6-7-20)11-26(2)3/h9,28H,4-8,10-12H2,1-3H3/t19-/m1/s1
InChIKeyWPAOMQVBIQPLIP-LJQANCHMSA-N
MW423.92 g/mol
LogP2.89
Rot. Bonds6

About (3R)-1-[7-chloro-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol

(3R)-1-[7-chloro-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol (PubChem CID 164534336) has the molecular formula C20H27ClFN5O2 and a molecular weight of 423.92 g/mol. Its IUPAC name is (3R)-1-[7-chloro-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol.

Molecular Properties

Compound Name(3R)-1-[7-chloro-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol
PubChem CID164534336
Molecular FormulaC20H27ClFN5O2
Molecular Weight423.92 g/mol
Exact Mass423.18
IUPAC Name(3R)-1-[7-chloro-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol
SMILESCN(C)CC1(COc2nc(N3CCC[C@@](C)(O)C3)c3cnc(Cl)c(F)c3n2)CC1
InChIInChI=1S/C20H27ClFN5O2/c1-19(28)5-4-8-27(10-19)17-13-9-23-16(21)14(22)15(13)24-18(25-17)29-12-20(6-7-20)11-26(2)3/h9,28H,4-8,10-12H2,1-3H3/t19-/m1/s1
InChIKeyWPAOMQVBIQPLIP-LJQANCHMSA-N
XLogP2.89
TPSA74.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.92
LogP ≤ 52.89
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 (3R)-1-[7-chloro-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol?
The IUPAC name of (3R)-1-[7-chloro-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol (CID 164534336) is (3R)-1-[7-chloro-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol.
What is the SMILES notation for (3R)-1-[7-chloro-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol?
The canonical SMILES for (3R)-1-[7-chloro-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol is CN(C)CC1(COc2nc(N3CCC[C@@](C)(O)C3)c3cnc(Cl)c(F)c3n2)CC1.
What is the InChIKey of (3R)-1-[7-chloro-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol?
The InChIKey is WPAOMQVBIQPLIP-LJQANCHMSA-N. The full InChI is InChI=1S/C20H27ClFN5O2/c1-19(28)5-4-8-27(10-19)17-13-9-23-16(21)14(22)15(13)24-18(25-17)29-12-20(6-7-20)11-26(2)3/h9,28H,4-8,10-12H2,1-3H3/t19-/m1/s1.
What are the key properties of (3R)-1-[7-chloro-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol?
(3R)-1-[7-chloro-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol has a molecular weight of 423.92 g/mol, XLogP of 2.89, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[7-chloro-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol is sourced from PubChem (CID 164534336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).