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

C32H40N6O3 — CID 167559526

IUPAC[(2S)-4-[4-[(3S)-3-cyclohexylmorpholin-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(N4CCO[C@H](CO)C4)nc(N4CCOC[C@@H]4C4CCCCC4)c3c2)=CN1C
InChIInChI=1S/C32H40N6O3/c1-21-30-25(10-11-33-30)27(18-36(21)2)23-8-9-28-26(16-23)31(35-32(34-28)37-12-15-41-24(17-37)19-39)38-13-14-40-20-29(38)22-6-4-3-5-7-22/h8-11,16,18,22,24,29,33,39H,1,3-7,12-15,17,19-20H2,2H3/t24-,29+/m0/s1
InChIKeyFUZDSFDYENYHGX-PWUYWRBVSA-N
MW556.71 g/mol
LogP4.25
Rot. Bonds5

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

[(2S)-4-[4-[(3S)-3-cyclohexylmorpholin-4-yl]-6-(6-methyl-7-methylidene-1H-pyrrolo[2,3-c]pyridin-4-yl)quinazolin-2-yl]morpholin-2-yl]methanol (PubChem CID 167559526) has the molecular formula C32H40N6O3 and a molecular weight of 556.71 g/mol. Its IUPAC name is [(2S)-4-[4-[(3S)-3-cyclohexylmorpholin-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 Name[(2S)-4-[4-[(3S)-3-cyclohexylmorpholin-4-yl]-6-(6-methyl-7-methylidene-1H-pyrrolo[2,3-c]pyridin-4-yl)quinazolin-2-yl]morpholin-2-yl]methanol
PubChem CID167559526
Molecular FormulaC32H40N6O3
Molecular Weight556.71 g/mol
Exact Mass556.32
IUPAC Name[(2S)-4-[4-[(3S)-3-cyclohexylmorpholin-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(N4CCO[C@H](CO)C4)nc(N4CCOC[C@@H]4C4CCCCC4)c3c2)=CN1C
InChIInChI=1S/C32H40N6O3/c1-21-30-25(10-11-33-30)27(18-36(21)2)23-8-9-28-26(16-23)31(35-32(34-28)37-12-15-41-24(17-37)19-39)38-13-14-40-20-29(38)22-6-4-3-5-7-22/h8-11,16,18,22,24,29,33,39H,1,3-7,12-15,17,19-20H2,2H3/t24-,29+/m0/s1
InChIKeyFUZDSFDYENYHGX-PWUYWRBVSA-N
XLogP4.25
TPSA89.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.71
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [(2S)-4-[4-[(3S)-3-cyclohexylmorpholin-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 [(2S)-4-[4-[(3S)-3-cyclohexylmorpholin-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 [(2S)-4-[4-[(3S)-3-cyclohexylmorpholin-4-yl]-6-(6-methyl-7-methylidene-1H-pyrrolo[2,3-c]pyridin-4-yl)quinazolin-2-yl]morpholin-2-yl]methanol (CID 167559526) is [(2S)-4-[4-[(3S)-3-cyclohexylmorpholin-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 [(2S)-4-[4-[(3S)-3-cyclohexylmorpholin-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 [(2S)-4-[4-[(3S)-3-cyclohexylmorpholin-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(N4CCO[C@H](CO)C4)nc(N4CCOC[C@@H]4C4CCCCC4)c3c2)=CN1C.
What is the InChIKey of [(2S)-4-[4-[(3S)-3-cyclohexylmorpholin-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 FUZDSFDYENYHGX-PWUYWRBVSA-N. The full InChI is InChI=1S/C32H40N6O3/c1-21-30-25(10-11-33-30)27(18-36(21)2)23-8-9-28-26(16-23)31(35-32(34-28)37-12-15-41-24(17-37)19-39)38-13-14-40-20-29(38)22-6-4-3-5-7-22/h8-11,16,18,22,24,29,33,39H,1,3-7,12-15,17,19-20H2,2H3/t24-,29+/m0/s1.
What are the key properties of [(2S)-4-[4-[(3S)-3-cyclohexylmorpholin-4-yl]-6-(6-methyl-7-methylidene-1H-pyrrolo[2,3-c]pyridin-4-yl)quinazolin-2-yl]morpholin-2-yl]methanol?
[(2S)-4-[4-[(3S)-3-cyclohexylmorpholin-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 556.71 g/mol, XLogP of 4.25, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-4-[4-[(3S)-3-cyclohexylmorpholin-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 167559526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).