1-[4-[4-[(3S)-3-cyclohexylmorpholin-4-yl]-6-(6-methyl-7-methylidene-1H-pyrrolo[2,3-c]pyridin-4-yl)quinazolin-2-yl]pyrazol-1-yl]-2-methylpropan-2-ol;[(2S)-4-[4-[(3S)-3-(4-fluorophenyl)morpholin-4-yl]-6-(6-methyl-7-methylidene-1H-pyrrolo[2,3-c]pyridin-4-yl)quinazolin-2-yl]morpholin-2-yl]methanol

C66H74FN13O5 — CID 167535567

IUPAC1-[4-[4-[(3S)-3-cyclohexylmorpholin-4-yl]-6-(6-methyl-7-methylidene-1H-pyrrolo[2,3-c]pyridin-4-yl)quinazolin-2-yl]pyrazol-1-yl]-2-methylpropan-2-ol;[(2S)-4-[4-[(3S)-3-(4-fluorophenyl)morpholin-4-yl]-6-(6-methyl-7-methylidene-1H-pyrrolo[2,3-c]pyridin-4-yl)quinazolin-2-yl]morpholin-2-yl]methanol
SMILESC=C1c2[nH]ccc2C(c2ccc3nc(-c4cnn(CC(C)(C)O)c4)nc(N4CCOC[C@@H]4C4CCCCC4)c3c2)=CN1C.C=C1c2[nH]ccc2C(c2ccc3nc(N4CCO[C@H](CO)C4)nc(N4CCOC[C@@H]4c4ccc(F)cc4)c3c2)=CN1C
InChIInChI=1S/C34H41N7O2.C32H33FN6O3/c1-22-31-26(12-13-35-31)28(19-39(22)4)24-10-11-29-27(16-24)33(41-14-15-43-20-30(41)23-8-6-5-7-9-23)38-32(37-29)25-17-36-40(18-25)21-34(2,3)42;1-20-30-25(9-10-34-30)27(17-37(20)2)22-5-8-28-26(15-22)31(36-32(35-28)38-11-14-42-24(16-38)18-40)39-12-13-41-19-29(39)21-3-6-23(33)7-4-21/h10-13,16-19,23,30,35,42H,1,5-9,14-15,20-21H2,2-4H3;3-10,15,17,24,29,34,40H,1,11-14,16,18-19H2,2H3/t30-;24-,29+/m10/s1
InChIKeyANALNGGCJGSQJZ-HWAMZXAHSA-N
MW1148.40 g/mol
LogP9.86
Rot. Bonds11

About 1-[4-[4-[(3S)-3-cyclohexylmorpholin-4-yl]-6-(6-methyl-7-methylidene-1H-pyrrolo[2,3-c]pyridin-4-yl)quinazolin-2-yl]pyrazol-1-yl]-2-methylpropan-2-ol;[(2S)-4-[4-[(3S)-3-(4-fluorophenyl)morpholin-4-yl]-6-(6-methyl-7-methylidene-1H-pyrrolo[2,3-c]pyridin-4-yl)quinazolin-2-yl]morpholin-2-yl]methanol

1-[4-[4-[(3S)-3-cyclohexylmorpholin-4-yl]-6-(6-methyl-7-methylidene-1H-pyrrolo[2,3-c]pyridin-4-yl)quinazolin-2-yl]pyrazol-1-yl]-2-methylpropan-2-ol;[(2S)-4-[4-[(3S)-3-(4-fluorophenyl)morpholin-4-yl]-6-(6-methyl-7-methylidene-1H-pyrrolo[2,3-c]pyridin-4-yl)quinazolin-2-yl]morpholin-2-yl]methanol (PubChem CID 167535567) has the molecular formula C66H74FN13O5 and a molecular weight of 1148.40 g/mol. Its IUPAC name is 1-[4-[4-[(3S)-3-cyclohexylmorpholin-4-yl]-6-(6-methyl-7-methylidene-1H-pyrrolo[2,3-c]pyridin-4-yl)quinazolin-2-yl]pyrazol-1-yl]-2-methylpropan-2-ol;[(2S)-4-[4-[(3S)-3-(4-fluorophenyl)morpholin-4-yl]-6-(6-methyl-7-methylidene-1H-pyrrolo[2,3-c]pyridin-4-yl)quinazolin-2-yl]morpholin-2-yl]methanol.

Molecular Properties

Compound Name1-[4-[4-[(3S)-3-cyclohexylmorpholin-4-yl]-6-(6-methyl-7-methylidene-1H-pyrrolo[2,3-c]pyridin-4-yl)quinazolin-2-yl]pyrazol-1-yl]-2-methylpropan-2-ol;[(2S)-4-[4-[(3S)-3-(4-fluorophenyl)morpholin-4-yl]-6-(6-methyl-7-methylidene-1H-pyrrolo[2,3-c]pyridin-4-yl)quinazolin-2-yl]morpholin-2-yl]methanol
PubChem CID167535567
Molecular FormulaC66H74FN13O5
Molecular Weight1148.40 g/mol
Exact Mass1147.59
IUPAC Name1-[4-[4-[(3S)-3-cyclohexylmorpholin-4-yl]-6-(6-methyl-7-methylidene-1H-pyrrolo[2,3-c]pyridin-4-yl)quinazolin-2-yl]pyrazol-1-yl]-2-methylpropan-2-ol;[(2S)-4-[4-[(3S)-3-(4-fluorophenyl)morpholin-4-yl]-6-(6-methyl-7-methylidene-1H-pyrrolo[2,3-c]pyridin-4-yl)quinazolin-2-yl]morpholin-2-yl]methanol
SMILESC=C1c2[nH]ccc2C(c2ccc3nc(-c4cnn(CC(C)(C)O)c4)nc(N4CCOC[C@@H]4C4CCCCC4)c3c2)=CN1C.C=C1c2[nH]ccc2C(c2ccc3nc(N4CCO[C@H](CO)C4)nc(N4CCOC[C@@H]4c4ccc(F)cc4)c3c2)=CN1C
InChIInChI=1S/C34H41N7O2.C32H33FN6O3/c1-22-31-26(12-13-35-31)28(19-39(22)4)24-10-11-29-27(16-24)33(41-14-15-43-20-30(41)23-8-6-5-7-9-23)38-32(37-29)25-17-36-40(18-25)21-34(2,3)42;1-20-30-25(9-10-34-30)27(17-37(20)2)22-5-8-28-26(15-22)31(36-32(35-28)38-11-14-42-24(16-38)18-40)39-12-13-41-19-29(39)21-3-6-23(33)7-4-21/h10-13,16-19,23,30,35,42H,1,5-9,14-15,20-21H2,2-4H3;3-10,15,17,24,29,34,40H,1,11-14,16,18-19H2,2H3/t30-;24-,29+/m10/s1
InChIKeyANALNGGCJGSQJZ-HWAMZXAHSA-N
XLogP9.86
TPSA185.31 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds11
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001148.40
LogP ≤ 59.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Analyze 1-[4-[4-[(3S)-3-cyclohexylmorpholin-4-yl]-6-(6-methyl-7-methylidene-1H-pyrrolo[2,3-c]pyridin-4-yl)quinazolin-2-yl]pyrazol-1-yl]-2-methylpropan-2-ol;[(2S)-4-[4-[(3S)-3-(4-fluorophenyl)morpholin-4-yl]-6-(6-methyl-7-methylidene-1H-pyrrolo[2,3-c]pyridin-4-yl)quinazolin-2-yl]morpholin-2-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[(3S)-3-cyclohexylmorpholin-4-yl]-6-(6-methyl-7-methylidene-1H-pyrrolo[2,3-c]pyridin-4-yl)quinazolin-2-yl]pyrazol-1-yl]-2-methylpropan-2-ol;[(2S)-4-[4-[(3S)-3-(4-fluorophenyl)morpholin-4-yl]-6-(6-methyl-7-methylidene-1H-pyrrolo[2,3-c]pyridin-4-yl)quinazolin-2-yl]morpholin-2-yl]methanol?
The IUPAC name of 1-[4-[4-[(3S)-3-cyclohexylmorpholin-4-yl]-6-(6-methyl-7-methylidene-1H-pyrrolo[2,3-c]pyridin-4-yl)quinazolin-2-yl]pyrazol-1-yl]-2-methylpropan-2-ol;[(2S)-4-[4-[(3S)-3-(4-fluorophenyl)morpholin-4-yl]-6-(6-methyl-7-methylidene-1H-pyrrolo[2,3-c]pyridin-4-yl)quinazolin-2-yl]morpholin-2-yl]methanol (CID 167535567) is 1-[4-[4-[(3S)-3-cyclohexylmorpholin-4-yl]-6-(6-methyl-7-methylidene-1H-pyrrolo[2,3-c]pyridin-4-yl)quinazolin-2-yl]pyrazol-1-yl]-2-methylpropan-2-ol;[(2S)-4-[4-[(3S)-3-(4-fluorophenyl)morpholin-4-yl]-6-(6-methyl-7-methylidene-1H-pyrrolo[2,3-c]pyridin-4-yl)quinazolin-2-yl]morpholin-2-yl]methanol.
What is the SMILES notation for 1-[4-[4-[(3S)-3-cyclohexylmorpholin-4-yl]-6-(6-methyl-7-methylidene-1H-pyrrolo[2,3-c]pyridin-4-yl)quinazolin-2-yl]pyrazol-1-yl]-2-methylpropan-2-ol;[(2S)-4-[4-[(3S)-3-(4-fluorophenyl)morpholin-4-yl]-6-(6-methyl-7-methylidene-1H-pyrrolo[2,3-c]pyridin-4-yl)quinazolin-2-yl]morpholin-2-yl]methanol?
The canonical SMILES for 1-[4-[4-[(3S)-3-cyclohexylmorpholin-4-yl]-6-(6-methyl-7-methylidene-1H-pyrrolo[2,3-c]pyridin-4-yl)quinazolin-2-yl]pyrazol-1-yl]-2-methylpropan-2-ol;[(2S)-4-[4-[(3S)-3-(4-fluorophenyl)morpholin-4-yl]-6-(6-methyl-7-methylidene-1H-pyrrolo[2,3-c]pyridin-4-yl)quinazolin-2-yl]morpholin-2-yl]methanol is C=C1c2[nH]ccc2C(c2ccc3nc(-c4cnn(CC(C)(C)O)c4)nc(N4CCOC[C@@H]4C4CCCCC4)c3c2)=CN1C.C=C1c2[nH]ccc2C(c2ccc3nc(N4CCO[C@H](CO)C4)nc(N4CCOC[C@@H]4c4ccc(F)cc4)c3c2)=CN1C.
What is the InChIKey of 1-[4-[4-[(3S)-3-cyclohexylmorpholin-4-yl]-6-(6-methyl-7-methylidene-1H-pyrrolo[2,3-c]pyridin-4-yl)quinazolin-2-yl]pyrazol-1-yl]-2-methylpropan-2-ol;[(2S)-4-[4-[(3S)-3-(4-fluorophenyl)morpholin-4-yl]-6-(6-methyl-7-methylidene-1H-pyrrolo[2,3-c]pyridin-4-yl)quinazolin-2-yl]morpholin-2-yl]methanol?
The InChIKey is ANALNGGCJGSQJZ-HWAMZXAHSA-N. The full InChI is InChI=1S/C34H41N7O2.C32H33FN6O3/c1-22-31-26(12-13-35-31)28(19-39(22)4)24-10-11-29-27(16-24)33(41-14-15-43-20-30(41)23-8-6-5-7-9-23)38-32(37-29)25-17-36-40(18-25)21-34(2,3)42;1-20-30-25(9-10-34-30)27(17-37(20)2)22-5-8-28-26(15-22)31(36-32(35-28)38-11-14-42-24(16-38)18-40)39-12-13-41-19-29(39)21-3-6-23(33)7-4-21/h10-13,16-19,23,30,35,42H,1,5-9,14-15,20-21H2,2-4H3;3-10,15,17,24,29,34,40H,1,11-14,16,18-19H2,2H3/t30-;24-,29+/m10/s1.
What are the key properties of 1-[4-[4-[(3S)-3-cyclohexylmorpholin-4-yl]-6-(6-methyl-7-methylidene-1H-pyrrolo[2,3-c]pyridin-4-yl)quinazolin-2-yl]pyrazol-1-yl]-2-methylpropan-2-ol;[(2S)-4-[4-[(3S)-3-(4-fluorophenyl)morpholin-4-yl]-6-(6-methyl-7-methylidene-1H-pyrrolo[2,3-c]pyridin-4-yl)quinazolin-2-yl]morpholin-2-yl]methanol?
1-[4-[4-[(3S)-3-cyclohexylmorpholin-4-yl]-6-(6-methyl-7-methylidene-1H-pyrrolo[2,3-c]pyridin-4-yl)quinazolin-2-yl]pyrazol-1-yl]-2-methylpropan-2-ol;[(2S)-4-[4-[(3S)-3-(4-fluorophenyl)morpholin-4-yl]-6-(6-methyl-7-methylidene-1H-pyrrolo[2,3-c]pyridin-4-yl)quinazolin-2-yl]morpholin-2-yl]methanol has a molecular weight of 1148.40 g/mol, XLogP of 9.86, 11 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[(3S)-3-cyclohexylmorpholin-4-yl]-6-(6-methyl-7-methylidene-1H-pyrrolo[2,3-c]pyridin-4-yl)quinazolin-2-yl]pyrazol-1-yl]-2-methylpropan-2-ol;[(2S)-4-[4-[(3S)-3-(4-fluorophenyl)morpholin-4-yl]-6-(6-methyl-7-methylidene-1H-pyrrolo[2,3-c]pyridin-4-yl)quinazolin-2-yl]morpholin-2-yl]methanol is sourced from PubChem (CID 167535567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).