(3R)-1-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-(5-fluoro-2-pyridinyl)-3-(propan-2-ylamino)propan-1-one

C25H31F2N7O3 — CID 118053486

IUPAC(3R)-1-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-(5-fluoro-2-pyridinyl)-3-(propan-2-ylamino)propan-1-one
SMILESCOc1cc2c(N)nc(N3CCN(C(=O)C[C@@H](NC(C)C)c4ccc(F)cn4)CC3)nc2c(F)c1OC
InChIInChI=1S/C25H31F2N7O3/c1-14(2)30-18(17-6-5-15(26)13-29-17)12-20(35)33-7-9-34(10-8-33)25-31-22-16(24(28)32-25)11-19(36-3)23(37-4)21(22)27/h5-6,11,13-14,18,30H,7-10,12H2,1-4H3,(H2,28,31,32)/t18-/m1/s1
InChIKeyDYRIZPIFTPTBFX-GOSISDBHSA-N
MW515.57 g/mol
LogP2.68
Rot. Bonds8

About (3R)-1-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-(5-fluoro-2-pyridinyl)-3-(propan-2-ylamino)propan-1-one

(3R)-1-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-(5-fluoro-2-pyridinyl)-3-(propan-2-ylamino)propan-1-one (PubChem CID 118053486) has the molecular formula C25H31F2N7O3 and a molecular weight of 515.57 g/mol. Its IUPAC name is (3R)-1-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-(5-fluoro-2-pyridinyl)-3-(propan-2-ylamino)propan-1-one.

Molecular Properties

Compound Name(3R)-1-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-(5-fluoro-2-pyridinyl)-3-(propan-2-ylamino)propan-1-one
PubChem CID118053486
Molecular FormulaC25H31F2N7O3
Molecular Weight515.57 g/mol
Exact Mass515.25
IUPAC Name(3R)-1-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-(5-fluoro-2-pyridinyl)-3-(propan-2-ylamino)propan-1-one
SMILESCOc1cc2c(N)nc(N3CCN(C(=O)C[C@@H](NC(C)C)c4ccc(F)cn4)CC3)nc2c(F)c1OC
InChIInChI=1S/C25H31F2N7O3/c1-14(2)30-18(17-6-5-15(26)13-29-17)12-20(35)33-7-9-34(10-8-33)25-31-22-16(24(28)32-25)11-19(36-3)23(37-4)21(22)27/h5-6,11,13-14,18,30H,7-10,12H2,1-4H3,(H2,28,31,32)/t18-/m1/s1
InChIKeyDYRIZPIFTPTBFX-GOSISDBHSA-N
XLogP2.68
TPSA118.73 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.57
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (3R)-1-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-(5-fluoro-2-pyridinyl)-3-(propan-2-ylamino)propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-(5-fluoro-2-pyridinyl)-3-(propan-2-ylamino)propan-1-one?
The IUPAC name of (3R)-1-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-(5-fluoro-2-pyridinyl)-3-(propan-2-ylamino)propan-1-one (CID 118053486) is (3R)-1-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-(5-fluoro-2-pyridinyl)-3-(propan-2-ylamino)propan-1-one.
What is the SMILES notation for (3R)-1-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-(5-fluoro-2-pyridinyl)-3-(propan-2-ylamino)propan-1-one?
The canonical SMILES for (3R)-1-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-(5-fluoro-2-pyridinyl)-3-(propan-2-ylamino)propan-1-one is COc1cc2c(N)nc(N3CCN(C(=O)C[C@@H](NC(C)C)c4ccc(F)cn4)CC3)nc2c(F)c1OC.
What is the InChIKey of (3R)-1-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-(5-fluoro-2-pyridinyl)-3-(propan-2-ylamino)propan-1-one?
The InChIKey is DYRIZPIFTPTBFX-GOSISDBHSA-N. The full InChI is InChI=1S/C25H31F2N7O3/c1-14(2)30-18(17-6-5-15(26)13-29-17)12-20(35)33-7-9-34(10-8-33)25-31-22-16(24(28)32-25)11-19(36-3)23(37-4)21(22)27/h5-6,11,13-14,18,30H,7-10,12H2,1-4H3,(H2,28,31,32)/t18-/m1/s1.
What are the key properties of (3R)-1-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-(5-fluoro-2-pyridinyl)-3-(propan-2-ylamino)propan-1-one?
(3R)-1-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-(5-fluoro-2-pyridinyl)-3-(propan-2-ylamino)propan-1-one has a molecular weight of 515.57 g/mol, XLogP of 2.68, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-(5-fluoro-2-pyridinyl)-3-(propan-2-ylamino)propan-1-one is sourced from PubChem (CID 118053486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).