(3S)-1-[2-(1-fluorocyclobutyl)-4-[4-(3-methoxy-2-pyridinyl)piperidin-1-yl]pyrido[3,4-d]pyrimidin-6-yl]pyrrolidin-3-ol

C26H31FN6O2 — CID 118617983

IUPAC(3S)-1-[2-(1-fluorocyclobutyl)-4-[4-(3-methoxy-2-pyridinyl)piperidin-1-yl]pyrido[3,4-d]pyrimidin-6-yl]pyrrolidin-3-ol
SMILESCOc1cccnc1C1CCN(c2nc(C3(F)CCC3)nc3cnc(N4CC[C@H](O)C4)cc23)CC1
InChIInChI=1S/C26H31FN6O2/c1-35-21-4-2-10-28-23(21)17-5-11-32(12-6-17)24-19-14-22(33-13-7-18(34)16-33)29-15-20(19)30-25(31-24)26(27)8-3-9-26/h2,4,10,14-15,17-18,34H,3,5-9,11-13,16H2,1H3/t18-/m0/s1
InChIKeyBKKHVMGWHOCHBS-SFHVURJKSA-N
MW478.57 g/mol
LogP3.73
Rot. Bonds5

About (3S)-1-[2-(1-fluorocyclobutyl)-4-[4-(3-methoxy-2-pyridinyl)piperidin-1-yl]pyrido[3,4-d]pyrimidin-6-yl]pyrrolidin-3-ol

(3S)-1-[2-(1-fluorocyclobutyl)-4-[4-(3-methoxy-2-pyridinyl)piperidin-1-yl]pyrido[3,4-d]pyrimidin-6-yl]pyrrolidin-3-ol (PubChem CID 118617983) has the molecular formula C26H31FN6O2 and a molecular weight of 478.57 g/mol. Its IUPAC name is (3S)-1-[2-(1-fluorocyclobutyl)-4-[4-(3-methoxy-2-pyridinyl)piperidin-1-yl]pyrido[3,4-d]pyrimidin-6-yl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S)-1-[2-(1-fluorocyclobutyl)-4-[4-(3-methoxy-2-pyridinyl)piperidin-1-yl]pyrido[3,4-d]pyrimidin-6-yl]pyrrolidin-3-ol
PubChem CID118617983
Molecular FormulaC26H31FN6O2
Molecular Weight478.57 g/mol
Exact Mass478.25
IUPAC Name(3S)-1-[2-(1-fluorocyclobutyl)-4-[4-(3-methoxy-2-pyridinyl)piperidin-1-yl]pyrido[3,4-d]pyrimidin-6-yl]pyrrolidin-3-ol
SMILESCOc1cccnc1C1CCN(c2nc(C3(F)CCC3)nc3cnc(N4CC[C@H](O)C4)cc23)CC1
InChIInChI=1S/C26H31FN6O2/c1-35-21-4-2-10-28-23(21)17-5-11-32(12-6-17)24-19-14-22(33-13-7-18(34)16-33)29-15-20(19)30-25(31-24)26(27)8-3-9-26/h2,4,10,14-15,17-18,34H,3,5-9,11-13,16H2,1H3/t18-/m0/s1
InChIKeyBKKHVMGWHOCHBS-SFHVURJKSA-N
XLogP3.73
TPSA87.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.57
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (3S)-1-[2-(1-fluorocyclobutyl)-4-[4-(3-methoxy-2-pyridinyl)piperidin-1-yl]pyrido[3,4-d]pyrimidin-6-yl]pyrrolidin-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-(1-fluorocyclobutyl)-4-[4-(3-methoxy-2-pyridinyl)piperidin-1-yl]pyrido[3,4-d]pyrimidin-6-yl]pyrrolidin-3-ol?
The IUPAC name of (3S)-1-[2-(1-fluorocyclobutyl)-4-[4-(3-methoxy-2-pyridinyl)piperidin-1-yl]pyrido[3,4-d]pyrimidin-6-yl]pyrrolidin-3-ol (CID 118617983) is (3S)-1-[2-(1-fluorocyclobutyl)-4-[4-(3-methoxy-2-pyridinyl)piperidin-1-yl]pyrido[3,4-d]pyrimidin-6-yl]pyrrolidin-3-ol.
What is the SMILES notation for (3S)-1-[2-(1-fluorocyclobutyl)-4-[4-(3-methoxy-2-pyridinyl)piperidin-1-yl]pyrido[3,4-d]pyrimidin-6-yl]pyrrolidin-3-ol?
The canonical SMILES for (3S)-1-[2-(1-fluorocyclobutyl)-4-[4-(3-methoxy-2-pyridinyl)piperidin-1-yl]pyrido[3,4-d]pyrimidin-6-yl]pyrrolidin-3-ol is COc1cccnc1C1CCN(c2nc(C3(F)CCC3)nc3cnc(N4CC[C@H](O)C4)cc23)CC1.
What is the InChIKey of (3S)-1-[2-(1-fluorocyclobutyl)-4-[4-(3-methoxy-2-pyridinyl)piperidin-1-yl]pyrido[3,4-d]pyrimidin-6-yl]pyrrolidin-3-ol?
The InChIKey is BKKHVMGWHOCHBS-SFHVURJKSA-N. The full InChI is InChI=1S/C26H31FN6O2/c1-35-21-4-2-10-28-23(21)17-5-11-32(12-6-17)24-19-14-22(33-13-7-18(34)16-33)29-15-20(19)30-25(31-24)26(27)8-3-9-26/h2,4,10,14-15,17-18,34H,3,5-9,11-13,16H2,1H3/t18-/m0/s1.
What are the key properties of (3S)-1-[2-(1-fluorocyclobutyl)-4-[4-(3-methoxy-2-pyridinyl)piperidin-1-yl]pyrido[3,4-d]pyrimidin-6-yl]pyrrolidin-3-ol?
(3S)-1-[2-(1-fluorocyclobutyl)-4-[4-(3-methoxy-2-pyridinyl)piperidin-1-yl]pyrido[3,4-d]pyrimidin-6-yl]pyrrolidin-3-ol has a molecular weight of 478.57 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[2-(1-fluorocyclobutyl)-4-[4-(3-methoxy-2-pyridinyl)piperidin-1-yl]pyrido[3,4-d]pyrimidin-6-yl]pyrrolidin-3-ol is sourced from PubChem (CID 118617983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).