(3R)-1-[7-chloro-8-fluoro-5-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-ol

C19H25ClFN5O2 — CID 170554153

IUPAC(3R)-1-[7-chloro-8-fluoro-5-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-ol
SMILESCc1nc(Cl)c(F)c2nc(OC[C@@H]3CCCN3C)nc(N3CCC[C@@H](O)C3)c12
InChIInChI=1S/C19H25ClFN5O2/c1-11-14-16(15(21)17(20)22-11)23-19(28-10-12-5-3-7-25(12)2)24-18(14)26-8-4-6-13(27)9-26/h12-13,27H,3-10H2,1-2H3/t12-,13+/m0/s1
InChIKeyQOPGJPQBYMGGIS-QWHCGFSZSA-N
MW409.89 g/mol
LogP2.56
Rot. Bonds4

About (3R)-1-[7-chloro-8-fluoro-5-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-ol

(3R)-1-[7-chloro-8-fluoro-5-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-ol (PubChem CID 170554153) has the molecular formula C19H25ClFN5O2 and a molecular weight of 409.89 g/mol. Its IUPAC name is (3R)-1-[7-chloro-8-fluoro-5-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-ol.

Molecular Properties

Compound Name(3R)-1-[7-chloro-8-fluoro-5-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-ol
PubChem CID170554153
Molecular FormulaC19H25ClFN5O2
Molecular Weight409.89 g/mol
Exact Mass409.17
IUPAC Name(3R)-1-[7-chloro-8-fluoro-5-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-ol
SMILESCc1nc(Cl)c(F)c2nc(OC[C@@H]3CCCN3C)nc(N3CCC[C@@H](O)C3)c12
InChIInChI=1S/C19H25ClFN5O2/c1-11-14-16(15(21)17(20)22-11)23-19(28-10-12-5-3-7-25(12)2)24-18(14)26-8-4-6-13(27)9-26/h12-13,27H,3-10H2,1-2H3/t12-,13+/m0/s1
InChIKeyQOPGJPQBYMGGIS-QWHCGFSZSA-N
XLogP2.56
TPSA74.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.89
LogP ≤ 52.56
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-8-fluoro-5-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-ol?
The IUPAC name of (3R)-1-[7-chloro-8-fluoro-5-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-ol (CID 170554153) is (3R)-1-[7-chloro-8-fluoro-5-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-ol.
What is the SMILES notation for (3R)-1-[7-chloro-8-fluoro-5-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-ol?
The canonical SMILES for (3R)-1-[7-chloro-8-fluoro-5-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-ol is Cc1nc(Cl)c(F)c2nc(OC[C@@H]3CCCN3C)nc(N3CCC[C@@H](O)C3)c12.
What is the InChIKey of (3R)-1-[7-chloro-8-fluoro-5-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-ol?
The InChIKey is QOPGJPQBYMGGIS-QWHCGFSZSA-N. The full InChI is InChI=1S/C19H25ClFN5O2/c1-11-14-16(15(21)17(20)22-11)23-19(28-10-12-5-3-7-25(12)2)24-18(14)26-8-4-6-13(27)9-26/h12-13,27H,3-10H2,1-2H3/t12-,13+/m0/s1.
What are the key properties of (3R)-1-[7-chloro-8-fluoro-5-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-ol?
(3R)-1-[7-chloro-8-fluoro-5-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-ol has a molecular weight of 409.89 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[7-chloro-8-fluoro-5-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-ol is sourced from PubChem (CID 170554153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).