4-N,4-N-dimethyl-1-N-[6-(1H-pyrazolo[3,4-b]pyridin-5-yl)quinazolin-4-yl]cyclohexane-1,4-diamine

C22H25N7 — CID 130446806

IUPAC4-N,4-N-dimethyl-1-N-[6-(1H-pyrazolo[3,4-b]pyridin-5-yl)quinazolin-4-yl]cyclohexane-1,4-diamine
SMILESCN(C)C1CCC(Nc2ncnc3ccc(-c4cnc5[nH]ncc5c4)cc23)CC1
InChIInChI=1S/C22H25N7/c1-29(2)18-6-4-17(5-7-18)27-22-19-10-14(3-8-20(19)24-13-25-22)15-9-16-12-26-28-21(16)23-11-15/h3,8-13,17-18H,4-7H2,1-2H3,(H,23,26,28)(H,24,25,27)
InChIKeyBTVJWQSBBGNHSK-UHFFFAOYSA-N
MW387.49 g/mol
LogP3.85
Rot. Bonds4

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

4-N,4-N-dimethyl-1-N-[6-(1H-pyrazolo[3,4-b]pyridin-5-yl)quinazolin-4-yl]cyclohexane-1,4-diamine (PubChem CID 130446806) has the molecular formula C22H25N7 and a molecular weight of 387.49 g/mol. Its IUPAC name is 4-N,4-N-dimethyl-1-N-[6-(1H-pyrazolo[3,4-b]pyridin-5-yl)quinazolin-4-yl]cyclohexane-1,4-diamine.

Molecular Properties

Compound Name4-N,4-N-dimethyl-1-N-[6-(1H-pyrazolo[3,4-b]pyridin-5-yl)quinazolin-4-yl]cyclohexane-1,4-diamine
PubChem CID130446806
Molecular FormulaC22H25N7
Molecular Weight387.49 g/mol
Exact Mass387.22
IUPAC Name4-N,4-N-dimethyl-1-N-[6-(1H-pyrazolo[3,4-b]pyridin-5-yl)quinazolin-4-yl]cyclohexane-1,4-diamine
SMILESCN(C)C1CCC(Nc2ncnc3ccc(-c4cnc5[nH]ncc5c4)cc23)CC1
InChIInChI=1S/C22H25N7/c1-29(2)18-6-4-17(5-7-18)27-22-19-10-14(3-8-20(19)24-13-25-22)15-9-16-12-26-28-21(16)23-11-15/h3,8-13,17-18H,4-7H2,1-2H3,(H,23,26,28)(H,24,25,27)
InChIKeyBTVJWQSBBGNHSK-UHFFFAOYSA-N
XLogP3.85
TPSA82.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.49
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-N,4-N-dimethyl-1-N-[6-(1H-pyrazolo[3,4-b]pyridin-5-yl)quinazolin-4-yl]cyclohexane-1,4-diamine?
The IUPAC name of 4-N,4-N-dimethyl-1-N-[6-(1H-pyrazolo[3,4-b]pyridin-5-yl)quinazolin-4-yl]cyclohexane-1,4-diamine (CID 130446806) is 4-N,4-N-dimethyl-1-N-[6-(1H-pyrazolo[3,4-b]pyridin-5-yl)quinazolin-4-yl]cyclohexane-1,4-diamine.
What is the SMILES notation for 4-N,4-N-dimethyl-1-N-[6-(1H-pyrazolo[3,4-b]pyridin-5-yl)quinazolin-4-yl]cyclohexane-1,4-diamine?
The canonical SMILES for 4-N,4-N-dimethyl-1-N-[6-(1H-pyrazolo[3,4-b]pyridin-5-yl)quinazolin-4-yl]cyclohexane-1,4-diamine is CN(C)C1CCC(Nc2ncnc3ccc(-c4cnc5[nH]ncc5c4)cc23)CC1.
What is the InChIKey of 4-N,4-N-dimethyl-1-N-[6-(1H-pyrazolo[3,4-b]pyridin-5-yl)quinazolin-4-yl]cyclohexane-1,4-diamine?
The InChIKey is BTVJWQSBBGNHSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N7/c1-29(2)18-6-4-17(5-7-18)27-22-19-10-14(3-8-20(19)24-13-25-22)15-9-16-12-26-28-21(16)23-11-15/h3,8-13,17-18H,4-7H2,1-2H3,(H,23,26,28)(H,24,25,27).
What are the key properties of 4-N,4-N-dimethyl-1-N-[6-(1H-pyrazolo[3,4-b]pyridin-5-yl)quinazolin-4-yl]cyclohexane-1,4-diamine?
4-N,4-N-dimethyl-1-N-[6-(1H-pyrazolo[3,4-b]pyridin-5-yl)quinazolin-4-yl]cyclohexane-1,4-diamine has a molecular weight of 387.49 g/mol, XLogP of 3.85, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N,4-N-dimethyl-1-N-[6-(1H-pyrazolo[3,4-b]pyridin-5-yl)quinazolin-4-yl]cyclohexane-1,4-diamine is sourced from PubChem (CID 130446806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).