N,N'-dimethyl-N'-[[3-(1-propan-2-yl-4-propyl-2,3-dihydropyrazolo[3,4-b]pyridin-6-yl)phenyl]methyl]ethane-1,2-diamine

C23H35N5 — CID 131980830

IUPACN,N'-dimethyl-N'-[[3-(1-propan-2-yl-4-propyl-2,3-dihydropyrazolo[3,4-b]pyridin-6-yl)phenyl]methyl]ethane-1,2-diamine
SMILESCCCc1cc(-c2cccc(CN(C)CCNC)c2)nc2c1CNN2C(C)C
InChIInChI=1S/C23H35N5/c1-6-8-19-14-22(26-23-21(19)15-25-28(23)17(2)3)20-10-7-9-18(13-20)16-27(5)12-11-24-4/h7,9-10,13-14,17,24-25H,6,8,11-12,15-16H2,1-5H3
InChIKeyXTFXCWHIHOVPLY-UHFFFAOYSA-N
MW381.57 g/mol
LogP3.59
Rot. Bonds9

About N,N'-dimethyl-N'-[[3-(1-propan-2-yl-4-propyl-2,3-dihydropyrazolo[3,4-b]pyridin-6-yl)phenyl]methyl]ethane-1,2-diamine

N,N'-dimethyl-N'-[[3-(1-propan-2-yl-4-propyl-2,3-dihydropyrazolo[3,4-b]pyridin-6-yl)phenyl]methyl]ethane-1,2-diamine (PubChem CID 131980830) has the molecular formula C23H35N5 and a molecular weight of 381.57 g/mol. Its IUPAC name is N,N'-dimethyl-N'-[[3-(1-propan-2-yl-4-propyl-2,3-dihydropyrazolo[3,4-b]pyridin-6-yl)phenyl]methyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN,N'-dimethyl-N'-[[3-(1-propan-2-yl-4-propyl-2,3-dihydropyrazolo[3,4-b]pyridin-6-yl)phenyl]methyl]ethane-1,2-diamine
PubChem CID131980830
Molecular FormulaC23H35N5
Molecular Weight381.57 g/mol
Exact Mass381.29
IUPAC NameN,N'-dimethyl-N'-[[3-(1-propan-2-yl-4-propyl-2,3-dihydropyrazolo[3,4-b]pyridin-6-yl)phenyl]methyl]ethane-1,2-diamine
SMILESCCCc1cc(-c2cccc(CN(C)CCNC)c2)nc2c1CNN2C(C)C
InChIInChI=1S/C23H35N5/c1-6-8-19-14-22(26-23-21(19)15-25-28(23)17(2)3)20-10-7-9-18(13-20)16-27(5)12-11-24-4/h7,9-10,13-14,17,24-25H,6,8,11-12,15-16H2,1-5H3
InChIKeyXTFXCWHIHOVPLY-UHFFFAOYSA-N
XLogP3.59
TPSA43.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.57
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N,N'-dimethyl-N'-[[3-(1-propan-2-yl-4-propyl-2,3-dihydropyrazolo[3,4-b]pyridin-6-yl)phenyl]methyl]ethane-1,2-diamine?
The IUPAC name of N,N'-dimethyl-N'-[[3-(1-propan-2-yl-4-propyl-2,3-dihydropyrazolo[3,4-b]pyridin-6-yl)phenyl]methyl]ethane-1,2-diamine (CID 131980830) is N,N'-dimethyl-N'-[[3-(1-propan-2-yl-4-propyl-2,3-dihydropyrazolo[3,4-b]pyridin-6-yl)phenyl]methyl]ethane-1,2-diamine.
What is the SMILES notation for N,N'-dimethyl-N'-[[3-(1-propan-2-yl-4-propyl-2,3-dihydropyrazolo[3,4-b]pyridin-6-yl)phenyl]methyl]ethane-1,2-diamine?
The canonical SMILES for N,N'-dimethyl-N'-[[3-(1-propan-2-yl-4-propyl-2,3-dihydropyrazolo[3,4-b]pyridin-6-yl)phenyl]methyl]ethane-1,2-diamine is CCCc1cc(-c2cccc(CN(C)CCNC)c2)nc2c1CNN2C(C)C.
What is the InChIKey of N,N'-dimethyl-N'-[[3-(1-propan-2-yl-4-propyl-2,3-dihydropyrazolo[3,4-b]pyridin-6-yl)phenyl]methyl]ethane-1,2-diamine?
The InChIKey is XTFXCWHIHOVPLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N5/c1-6-8-19-14-22(26-23-21(19)15-25-28(23)17(2)3)20-10-7-9-18(13-20)16-27(5)12-11-24-4/h7,9-10,13-14,17,24-25H,6,8,11-12,15-16H2,1-5H3.
What are the key properties of N,N'-dimethyl-N'-[[3-(1-propan-2-yl-4-propyl-2,3-dihydropyrazolo[3,4-b]pyridin-6-yl)phenyl]methyl]ethane-1,2-diamine?
N,N'-dimethyl-N'-[[3-(1-propan-2-yl-4-propyl-2,3-dihydropyrazolo[3,4-b]pyridin-6-yl)phenyl]methyl]ethane-1,2-diamine has a molecular weight of 381.57 g/mol, XLogP of 3.59, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-dimethyl-N'-[[3-(1-propan-2-yl-4-propyl-2,3-dihydropyrazolo[3,4-b]pyridin-6-yl)phenyl]methyl]ethane-1,2-diamine is sourced from PubChem (CID 131980830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).