1-[4-[4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]piperidin-1-yl]ethanone

C27H32F2N4O3 — CID 153283486

IUPAC1-[4-[4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]piperidin-1-yl]ethanone
SMILESCOc1cc2nc(C)nc(N[C@H](C)c3cccc(C(F)(F)CO)c3)c2cc1C1CCN(C(C)=O)CC1
InChIInChI=1S/C27H32F2N4O3/c1-16(20-6-5-7-21(12-20)27(28,29)15-34)30-26-23-13-22(19-8-10-33(11-9-19)18(3)35)25(36-4)14-24(23)31-17(2)32-26/h5-7,12-14,16,19,34H,8-11,15H2,1-4H3,(H,30,31,32)/t16-/m1/s1
InChIKeyQNNZLVDVZRKPHJ-MRXNPFEDSA-N
MW498.57 g/mol
LogP4.93
Rot. Bonds7

About 1-[4-[4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]piperidin-1-yl]ethanone

1-[4-[4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]piperidin-1-yl]ethanone (PubChem CID 153283486) has the molecular formula C27H32F2N4O3 and a molecular weight of 498.57 g/mol. Its IUPAC name is 1-[4-[4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]piperidin-1-yl]ethanone
PubChem CID153283486
Molecular FormulaC27H32F2N4O3
Molecular Weight498.57 g/mol
Exact Mass498.24
IUPAC Name1-[4-[4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]piperidin-1-yl]ethanone
SMILESCOc1cc2nc(C)nc(N[C@H](C)c3cccc(C(F)(F)CO)c3)c2cc1C1CCN(C(C)=O)CC1
InChIInChI=1S/C27H32F2N4O3/c1-16(20-6-5-7-21(12-20)27(28,29)15-34)30-26-23-13-22(19-8-10-33(11-9-19)18(3)35)25(36-4)14-24(23)31-17(2)32-26/h5-7,12-14,16,19,34H,8-11,15H2,1-4H3,(H,30,31,32)/t16-/m1/s1
InChIKeyQNNZLVDVZRKPHJ-MRXNPFEDSA-N
XLogP4.93
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.57
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]piperidin-1-yl]ethanone (CID 153283486) is 1-[4-[4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]piperidin-1-yl]ethanone is COc1cc2nc(C)nc(N[C@H](C)c3cccc(C(F)(F)CO)c3)c2cc1C1CCN(C(C)=O)CC1.
What is the InChIKey of 1-[4-[4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]piperidin-1-yl]ethanone?
The InChIKey is QNNZLVDVZRKPHJ-MRXNPFEDSA-N. The full InChI is InChI=1S/C27H32F2N4O3/c1-16(20-6-5-7-21(12-20)27(28,29)15-34)30-26-23-13-22(19-8-10-33(11-9-19)18(3)35)25(36-4)14-24(23)31-17(2)32-26/h5-7,12-14,16,19,34H,8-11,15H2,1-4H3,(H,30,31,32)/t16-/m1/s1.
What are the key properties of 1-[4-[4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]piperidin-1-yl]ethanone?
1-[4-[4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]piperidin-1-yl]ethanone has a molecular weight of 498.57 g/mol, XLogP of 4.93, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 153283486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).