4-[2-[(6-amino-2H-pyrazolo[3,4-b]pyridin-3-yl)methylamino]-4-pyridinyl]-3-methylbenzonitrile

C20H17N7 — CID 66559641

IUPAC4-[2-[(6-amino-2H-pyrazolo[3,4-b]pyridin-3-yl)methylamino]-4-pyridinyl]-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1-c1ccnc(NCc2[nH]nc3nc(N)ccc23)c1
InChIInChI=1S/C20H17N7/c1-12-8-13(10-21)2-3-15(12)14-6-7-23-19(9-14)24-11-17-16-4-5-18(22)25-20(16)27-26-17/h2-9H,11H2,1H3,(H,23,24)(H3,22,25,26,27)
InChIKeyBDFDDNBUMMBWBK-UHFFFAOYSA-N
MW355.41 g/mol
LogP3.39
Rot. Bonds4

About 4-[2-[(6-amino-2H-pyrazolo[3,4-b]pyridin-3-yl)methylamino]-4-pyridinyl]-3-methylbenzonitrile

4-[2-[(6-amino-2H-pyrazolo[3,4-b]pyridin-3-yl)methylamino]-4-pyridinyl]-3-methylbenzonitrile (PubChem CID 66559641) has the molecular formula C20H17N7 and a molecular weight of 355.41 g/mol. Its IUPAC name is 4-[2-[(6-amino-2H-pyrazolo[3,4-b]pyridin-3-yl)methylamino]-4-pyridinyl]-3-methylbenzonitrile.

Molecular Properties

Compound Name4-[2-[(6-amino-2H-pyrazolo[3,4-b]pyridin-3-yl)methylamino]-4-pyridinyl]-3-methylbenzonitrile
PubChem CID66559641
Molecular FormulaC20H17N7
Molecular Weight355.41 g/mol
Exact Mass355.15
IUPAC Name4-[2-[(6-amino-2H-pyrazolo[3,4-b]pyridin-3-yl)methylamino]-4-pyridinyl]-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1-c1ccnc(NCc2[nH]nc3nc(N)ccc23)c1
InChIInChI=1S/C20H17N7/c1-12-8-13(10-21)2-3-15(12)14-6-7-23-19(9-14)24-11-17-16-4-5-18(22)25-20(16)27-26-17/h2-9H,11H2,1H3,(H,23,24)(H3,22,25,26,27)
InChIKeyBDFDDNBUMMBWBK-UHFFFAOYSA-N
XLogP3.39
TPSA116.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.41
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(6-amino-2H-pyrazolo[3,4-b]pyridin-3-yl)methylamino]-4-pyridinyl]-3-methylbenzonitrile?
The IUPAC name of 4-[2-[(6-amino-2H-pyrazolo[3,4-b]pyridin-3-yl)methylamino]-4-pyridinyl]-3-methylbenzonitrile (CID 66559641) is 4-[2-[(6-amino-2H-pyrazolo[3,4-b]pyridin-3-yl)methylamino]-4-pyridinyl]-3-methylbenzonitrile.
What is the SMILES notation for 4-[2-[(6-amino-2H-pyrazolo[3,4-b]pyridin-3-yl)methylamino]-4-pyridinyl]-3-methylbenzonitrile?
The canonical SMILES for 4-[2-[(6-amino-2H-pyrazolo[3,4-b]pyridin-3-yl)methylamino]-4-pyridinyl]-3-methylbenzonitrile is Cc1cc(C#N)ccc1-c1ccnc(NCc2[nH]nc3nc(N)ccc23)c1.
What is the InChIKey of 4-[2-[(6-amino-2H-pyrazolo[3,4-b]pyridin-3-yl)methylamino]-4-pyridinyl]-3-methylbenzonitrile?
The InChIKey is BDFDDNBUMMBWBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N7/c1-12-8-13(10-21)2-3-15(12)14-6-7-23-19(9-14)24-11-17-16-4-5-18(22)25-20(16)27-26-17/h2-9H,11H2,1H3,(H,23,24)(H3,22,25,26,27).
What are the key properties of 4-[2-[(6-amino-2H-pyrazolo[3,4-b]pyridin-3-yl)methylamino]-4-pyridinyl]-3-methylbenzonitrile?
4-[2-[(6-amino-2H-pyrazolo[3,4-b]pyridin-3-yl)methylamino]-4-pyridinyl]-3-methylbenzonitrile has a molecular weight of 355.41 g/mol, XLogP of 3.39, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(6-amino-2H-pyrazolo[3,4-b]pyridin-3-yl)methylamino]-4-pyridinyl]-3-methylbenzonitrile is sourced from PubChem (CID 66559641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).