(3R)-1-[8-chloro-2-(1-fluorocyclobutyl)-4-[4-(3-methoxy-2-pyridinyl)piperidin-1-yl]quinazolin-6-yl]pyrrolidin-3-ol

C27H31ClFN5O2 — CID 118617904

IUPAC(3R)-1-[8-chloro-2-(1-fluorocyclobutyl)-4-[4-(3-methoxy-2-pyridinyl)piperidin-1-yl]quinazolin-6-yl]pyrrolidin-3-ol
SMILESCOc1cccnc1C1CCN(c2nc(C3(F)CCC3)nc3c(Cl)cc(N4CC[C@@H](O)C4)cc23)CC1
InChIInChI=1S/C27H31ClFN5O2/c1-36-22-4-2-10-30-23(22)17-5-11-33(12-6-17)25-20-14-18(34-13-7-19(35)16-34)15-21(28)24(20)31-26(32-25)27(29)8-3-9-27/h2,4,10,14-15,17,19,35H,3,5-9,11-13,16H2,1H3/t19-/m1/s1
InChIKeyRBJMNWKDXLOTNK-LJQANCHMSA-N
MW512.03 g/mol
LogP4.99
Rot. Bonds5

About (3R)-1-[8-chloro-2-(1-fluorocyclobutyl)-4-[4-(3-methoxy-2-pyridinyl)piperidin-1-yl]quinazolin-6-yl]pyrrolidin-3-ol

(3R)-1-[8-chloro-2-(1-fluorocyclobutyl)-4-[4-(3-methoxy-2-pyridinyl)piperidin-1-yl]quinazolin-6-yl]pyrrolidin-3-ol (PubChem CID 118617904) has the molecular formula C27H31ClFN5O2 and a molecular weight of 512.03 g/mol. Its IUPAC name is (3R)-1-[8-chloro-2-(1-fluorocyclobutyl)-4-[4-(3-methoxy-2-pyridinyl)piperidin-1-yl]quinazolin-6-yl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3R)-1-[8-chloro-2-(1-fluorocyclobutyl)-4-[4-(3-methoxy-2-pyridinyl)piperidin-1-yl]quinazolin-6-yl]pyrrolidin-3-ol
PubChem CID118617904
Molecular FormulaC27H31ClFN5O2
Molecular Weight512.03 g/mol
Exact Mass511.22
IUPAC Name(3R)-1-[8-chloro-2-(1-fluorocyclobutyl)-4-[4-(3-methoxy-2-pyridinyl)piperidin-1-yl]quinazolin-6-yl]pyrrolidin-3-ol
SMILESCOc1cccnc1C1CCN(c2nc(C3(F)CCC3)nc3c(Cl)cc(N4CC[C@@H](O)C4)cc23)CC1
InChIInChI=1S/C27H31ClFN5O2/c1-36-22-4-2-10-30-23(22)17-5-11-33(12-6-17)25-20-14-18(34-13-7-19(35)16-34)15-21(28)24(20)31-26(32-25)27(29)8-3-9-27/h2,4,10,14-15,17,19,35H,3,5-9,11-13,16H2,1H3/t19-/m1/s1
InChIKeyRBJMNWKDXLOTNK-LJQANCHMSA-N
XLogP4.99
TPSA74.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.03
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[8-chloro-2-(1-fluorocyclobutyl)-4-[4-(3-methoxy-2-pyridinyl)piperidin-1-yl]quinazolin-6-yl]pyrrolidin-3-ol?
The IUPAC name of (3R)-1-[8-chloro-2-(1-fluorocyclobutyl)-4-[4-(3-methoxy-2-pyridinyl)piperidin-1-yl]quinazolin-6-yl]pyrrolidin-3-ol (CID 118617904) is (3R)-1-[8-chloro-2-(1-fluorocyclobutyl)-4-[4-(3-methoxy-2-pyridinyl)piperidin-1-yl]quinazolin-6-yl]pyrrolidin-3-ol.
What is the SMILES notation for (3R)-1-[8-chloro-2-(1-fluorocyclobutyl)-4-[4-(3-methoxy-2-pyridinyl)piperidin-1-yl]quinazolin-6-yl]pyrrolidin-3-ol?
The canonical SMILES for (3R)-1-[8-chloro-2-(1-fluorocyclobutyl)-4-[4-(3-methoxy-2-pyridinyl)piperidin-1-yl]quinazolin-6-yl]pyrrolidin-3-ol is COc1cccnc1C1CCN(c2nc(C3(F)CCC3)nc3c(Cl)cc(N4CC[C@@H](O)C4)cc23)CC1.
What is the InChIKey of (3R)-1-[8-chloro-2-(1-fluorocyclobutyl)-4-[4-(3-methoxy-2-pyridinyl)piperidin-1-yl]quinazolin-6-yl]pyrrolidin-3-ol?
The InChIKey is RBJMNWKDXLOTNK-LJQANCHMSA-N. The full InChI is InChI=1S/C27H31ClFN5O2/c1-36-22-4-2-10-30-23(22)17-5-11-33(12-6-17)25-20-14-18(34-13-7-19(35)16-34)15-21(28)24(20)31-26(32-25)27(29)8-3-9-27/h2,4,10,14-15,17,19,35H,3,5-9,11-13,16H2,1H3/t19-/m1/s1.
What are the key properties of (3R)-1-[8-chloro-2-(1-fluorocyclobutyl)-4-[4-(3-methoxy-2-pyridinyl)piperidin-1-yl]quinazolin-6-yl]pyrrolidin-3-ol?
(3R)-1-[8-chloro-2-(1-fluorocyclobutyl)-4-[4-(3-methoxy-2-pyridinyl)piperidin-1-yl]quinazolin-6-yl]pyrrolidin-3-ol has a molecular weight of 512.03 g/mol, XLogP of 4.99, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[8-chloro-2-(1-fluorocyclobutyl)-4-[4-(3-methoxy-2-pyridinyl)piperidin-1-yl]quinazolin-6-yl]pyrrolidin-3-ol is sourced from PubChem (CID 118617904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).