(3S)-1-[8-fluoro-2-(1-fluorocyclopropyl)-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]pyrrolidin-3-ol

C27H30F2N4O2 — CID 118617806

IUPAC(3S)-1-[8-fluoro-2-(1-fluorocyclopropyl)-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]pyrrolidin-3-ol
SMILESCOc1ccccc1C1CCN(c2nc(C3(F)CC3)nc3c(F)cc(N4CC[C@H](O)C4)cc23)CC1
InChIInChI=1S/C27H30F2N4O2/c1-35-23-5-3-2-4-20(23)17-6-11-32(12-7-17)25-21-14-18(33-13-8-19(34)16-33)15-22(28)24(21)30-26(31-25)27(29)9-10-27/h2-5,14-15,17,19,34H,6-13,16H2,1H3/t19-/m0/s1
InChIKeyPURHATFFFKNNIU-IBGZPJMESA-N
MW480.56 g/mol
LogP4.69
Rot. Bonds5

About (3S)-1-[8-fluoro-2-(1-fluorocyclopropyl)-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]pyrrolidin-3-ol

(3S)-1-[8-fluoro-2-(1-fluorocyclopropyl)-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]pyrrolidin-3-ol (PubChem CID 118617806) has the molecular formula C27H30F2N4O2 and a molecular weight of 480.56 g/mol. Its IUPAC name is (3S)-1-[8-fluoro-2-(1-fluorocyclopropyl)-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S)-1-[8-fluoro-2-(1-fluorocyclopropyl)-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]pyrrolidin-3-ol
PubChem CID118617806
Molecular FormulaC27H30F2N4O2
Molecular Weight480.56 g/mol
Exact Mass480.23
IUPAC Name(3S)-1-[8-fluoro-2-(1-fluorocyclopropyl)-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]pyrrolidin-3-ol
SMILESCOc1ccccc1C1CCN(c2nc(C3(F)CC3)nc3c(F)cc(N4CC[C@H](O)C4)cc23)CC1
InChIInChI=1S/C27H30F2N4O2/c1-35-23-5-3-2-4-20(23)17-6-11-32(12-7-17)25-21-14-18(33-13-8-19(34)16-33)15-22(28)24(21)30-26(31-25)27(29)9-10-27/h2-5,14-15,17,19,34H,6-13,16H2,1H3/t19-/m0/s1
InChIKeyPURHATFFFKNNIU-IBGZPJMESA-N
XLogP4.69
TPSA61.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.56
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[8-fluoro-2-(1-fluorocyclopropyl)-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]pyrrolidin-3-ol?
The IUPAC name of (3S)-1-[8-fluoro-2-(1-fluorocyclopropyl)-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]pyrrolidin-3-ol (CID 118617806) is (3S)-1-[8-fluoro-2-(1-fluorocyclopropyl)-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]pyrrolidin-3-ol.
What is the SMILES notation for (3S)-1-[8-fluoro-2-(1-fluorocyclopropyl)-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]pyrrolidin-3-ol?
The canonical SMILES for (3S)-1-[8-fluoro-2-(1-fluorocyclopropyl)-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]pyrrolidin-3-ol is COc1ccccc1C1CCN(c2nc(C3(F)CC3)nc3c(F)cc(N4CC[C@H](O)C4)cc23)CC1.
What is the InChIKey of (3S)-1-[8-fluoro-2-(1-fluorocyclopropyl)-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]pyrrolidin-3-ol?
The InChIKey is PURHATFFFKNNIU-IBGZPJMESA-N. The full InChI is InChI=1S/C27H30F2N4O2/c1-35-23-5-3-2-4-20(23)17-6-11-32(12-7-17)25-21-14-18(33-13-8-19(34)16-33)15-22(28)24(21)30-26(31-25)27(29)9-10-27/h2-5,14-15,17,19,34H,6-13,16H2,1H3/t19-/m0/s1.
What are the key properties of (3S)-1-[8-fluoro-2-(1-fluorocyclopropyl)-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]pyrrolidin-3-ol?
(3S)-1-[8-fluoro-2-(1-fluorocyclopropyl)-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]pyrrolidin-3-ol has a molecular weight of 480.56 g/mol, XLogP of 4.69, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[8-fluoro-2-(1-fluorocyclopropyl)-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]pyrrolidin-3-ol is sourced from PubChem (CID 118617806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).