1-N-methyl-4-N-[6-(1H-pyrrolo[2,3-b]pyridin-5-yl)quinazolin-4-yl]cyclohexane-1,4-diamine

C22H24N6 — CID 121266064

IUPAC1-N-methyl-4-N-[6-(1H-pyrrolo[2,3-b]pyridin-5-yl)quinazolin-4-yl]cyclohexane-1,4-diamine
SMILESCNC1CCC(Nc2ncnc3ccc(-c4cnc5[nH]ccc5c4)cc23)CC1
InChIInChI=1S/C22H24N6/c1-23-17-3-5-18(6-4-17)28-22-19-11-14(2-7-20(19)26-13-27-22)16-10-15-8-9-24-21(15)25-12-16/h2,7-13,17-18,23H,3-6H2,1H3,(H,24,25)(H,26,27,28)
InChIKeyUDCIZSDLOIHZQH-UHFFFAOYSA-N
MW372.48 g/mol
LogP4.12
Rot. Bonds4

About 1-N-methyl-4-N-[6-(1H-pyrrolo[2,3-b]pyridin-5-yl)quinazolin-4-yl]cyclohexane-1,4-diamine

1-N-methyl-4-N-[6-(1H-pyrrolo[2,3-b]pyridin-5-yl)quinazolin-4-yl]cyclohexane-1,4-diamine (PubChem CID 121266064) has the molecular formula C22H24N6 and a molecular weight of 372.48 g/mol. Its IUPAC name is 1-N-methyl-4-N-[6-(1H-pyrrolo[2,3-b]pyridin-5-yl)quinazolin-4-yl]cyclohexane-1,4-diamine.

Molecular Properties

Compound Name1-N-methyl-4-N-[6-(1H-pyrrolo[2,3-b]pyridin-5-yl)quinazolin-4-yl]cyclohexane-1,4-diamine
PubChem CID121266064
Molecular FormulaC22H24N6
Molecular Weight372.48 g/mol
Exact Mass372.21
IUPAC Name1-N-methyl-4-N-[6-(1H-pyrrolo[2,3-b]pyridin-5-yl)quinazolin-4-yl]cyclohexane-1,4-diamine
SMILESCNC1CCC(Nc2ncnc3ccc(-c4cnc5[nH]ccc5c4)cc23)CC1
InChIInChI=1S/C22H24N6/c1-23-17-3-5-18(6-4-17)28-22-19-11-14(2-7-20(19)26-13-27-22)16-10-15-8-9-24-21(15)25-12-16/h2,7-13,17-18,23H,3-6H2,1H3,(H,24,25)(H,26,27,28)
InChIKeyUDCIZSDLOIHZQH-UHFFFAOYSA-N
XLogP4.12
TPSA78.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.48
LogP ≤ 54.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-N-methyl-4-N-[6-(1H-pyrrolo[2,3-b]pyridin-5-yl)quinazolin-4-yl]cyclohexane-1,4-diamine?
The IUPAC name of 1-N-methyl-4-N-[6-(1H-pyrrolo[2,3-b]pyridin-5-yl)quinazolin-4-yl]cyclohexane-1,4-diamine (CID 121266064) is 1-N-methyl-4-N-[6-(1H-pyrrolo[2,3-b]pyridin-5-yl)quinazolin-4-yl]cyclohexane-1,4-diamine.
What is the SMILES notation for 1-N-methyl-4-N-[6-(1H-pyrrolo[2,3-b]pyridin-5-yl)quinazolin-4-yl]cyclohexane-1,4-diamine?
The canonical SMILES for 1-N-methyl-4-N-[6-(1H-pyrrolo[2,3-b]pyridin-5-yl)quinazolin-4-yl]cyclohexane-1,4-diamine is CNC1CCC(Nc2ncnc3ccc(-c4cnc5[nH]ccc5c4)cc23)CC1.
What is the InChIKey of 1-N-methyl-4-N-[6-(1H-pyrrolo[2,3-b]pyridin-5-yl)quinazolin-4-yl]cyclohexane-1,4-diamine?
The InChIKey is UDCIZSDLOIHZQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6/c1-23-17-3-5-18(6-4-17)28-22-19-11-14(2-7-20(19)26-13-27-22)16-10-15-8-9-24-21(15)25-12-16/h2,7-13,17-18,23H,3-6H2,1H3,(H,24,25)(H,26,27,28).
What are the key properties of 1-N-methyl-4-N-[6-(1H-pyrrolo[2,3-b]pyridin-5-yl)quinazolin-4-yl]cyclohexane-1,4-diamine?
1-N-methyl-4-N-[6-(1H-pyrrolo[2,3-b]pyridin-5-yl)quinazolin-4-yl]cyclohexane-1,4-diamine has a molecular weight of 372.48 g/mol, XLogP of 4.12, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-methyl-4-N-[6-(1H-pyrrolo[2,3-b]pyridin-5-yl)quinazolin-4-yl]cyclohexane-1,4-diamine is sourced from PubChem (CID 121266064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).