(3R,4S)-3-amino-1-[3-[[2-(2,6-difluorophenyl)quinazolin-8-yl]amino]-4-pyridinyl]piperidin-4-ol

C24H22F2N6O — CID 46186003

IUPAC(3R,4S)-3-amino-1-[3-[[2-(2,6-difluorophenyl)quinazolin-8-yl]amino]-4-pyridinyl]piperidin-4-ol
SMILESN[C@@H]1CN(c2ccncc2Nc2cccc3cnc(-c4c(F)cccc4F)nc23)CC[C@@H]1O
InChIInChI=1S/C24H22F2N6O/c25-15-4-2-5-16(26)22(15)24-29-11-14-3-1-6-18(23(14)31-24)30-19-12-28-9-7-20(19)32-10-8-21(33)17(27)13-32/h1-7,9,11-12,17,21,30,33H,8,10,13,27H2/t17-,21+/m1/s1
InChIKeyWAISNUDWNYJNMT-UTKZUKDTSA-N
MW448.48 g/mol
LogP3.61
Rot. Bonds4

About (3R,4S)-3-amino-1-[3-[[2-(2,6-difluorophenyl)quinazolin-8-yl]amino]-4-pyridinyl]piperidin-4-ol

(3R,4S)-3-amino-1-[3-[[2-(2,6-difluorophenyl)quinazolin-8-yl]amino]-4-pyridinyl]piperidin-4-ol (PubChem CID 46186003) has the molecular formula C24H22F2N6O and a molecular weight of 448.48 g/mol. Its IUPAC name is (3R,4S)-3-amino-1-[3-[[2-(2,6-difluorophenyl)quinazolin-8-yl]amino]-4-pyridinyl]piperidin-4-ol.

Molecular Properties

Compound Name(3R,4S)-3-amino-1-[3-[[2-(2,6-difluorophenyl)quinazolin-8-yl]amino]-4-pyridinyl]piperidin-4-ol
PubChem CID46186003
Molecular FormulaC24H22F2N6O
Molecular Weight448.48 g/mol
Exact Mass448.18
IUPAC Name(3R,4S)-3-amino-1-[3-[[2-(2,6-difluorophenyl)quinazolin-8-yl]amino]-4-pyridinyl]piperidin-4-ol
SMILESN[C@@H]1CN(c2ccncc2Nc2cccc3cnc(-c4c(F)cccc4F)nc23)CC[C@@H]1O
InChIInChI=1S/C24H22F2N6O/c25-15-4-2-5-16(26)22(15)24-29-11-14-3-1-6-18(23(14)31-24)30-19-12-28-9-7-20(19)32-10-8-21(33)17(27)13-32/h1-7,9,11-12,17,21,30,33H,8,10,13,27H2/t17-,21+/m1/s1
InChIKeyWAISNUDWNYJNMT-UTKZUKDTSA-N
XLogP3.61
TPSA100.19 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.48
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-amino-1-[3-[[2-(2,6-difluorophenyl)quinazolin-8-yl]amino]-4-pyridinyl]piperidin-4-ol?
The IUPAC name of (3R,4S)-3-amino-1-[3-[[2-(2,6-difluorophenyl)quinazolin-8-yl]amino]-4-pyridinyl]piperidin-4-ol (CID 46186003) is (3R,4S)-3-amino-1-[3-[[2-(2,6-difluorophenyl)quinazolin-8-yl]amino]-4-pyridinyl]piperidin-4-ol.
What is the SMILES notation for (3R,4S)-3-amino-1-[3-[[2-(2,6-difluorophenyl)quinazolin-8-yl]amino]-4-pyridinyl]piperidin-4-ol?
The canonical SMILES for (3R,4S)-3-amino-1-[3-[[2-(2,6-difluorophenyl)quinazolin-8-yl]amino]-4-pyridinyl]piperidin-4-ol is N[C@@H]1CN(c2ccncc2Nc2cccc3cnc(-c4c(F)cccc4F)nc23)CC[C@@H]1O.
What is the InChIKey of (3R,4S)-3-amino-1-[3-[[2-(2,6-difluorophenyl)quinazolin-8-yl]amino]-4-pyridinyl]piperidin-4-ol?
The InChIKey is WAISNUDWNYJNMT-UTKZUKDTSA-N. The full InChI is InChI=1S/C24H22F2N6O/c25-15-4-2-5-16(26)22(15)24-29-11-14-3-1-6-18(23(14)31-24)30-19-12-28-9-7-20(19)32-10-8-21(33)17(27)13-32/h1-7,9,11-12,17,21,30,33H,8,10,13,27H2/t17-,21+/m1/s1.
What are the key properties of (3R,4S)-3-amino-1-[3-[[2-(2,6-difluorophenyl)quinazolin-8-yl]amino]-4-pyridinyl]piperidin-4-ol?
(3R,4S)-3-amino-1-[3-[[2-(2,6-difluorophenyl)quinazolin-8-yl]amino]-4-pyridinyl]piperidin-4-ol has a molecular weight of 448.48 g/mol, XLogP of 3.61, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-amino-1-[3-[[2-(2,6-difluorophenyl)quinazolin-8-yl]amino]-4-pyridinyl]piperidin-4-ol is sourced from PubChem (CID 46186003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).