N',N'-dimethyl-N-(2-methyl-3-phenyl-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-9-yl)propane-1,3-diamine

C22H29N5 — CID 2035094

IUPACN',N'-dimethyl-N-(2-methyl-3-phenyl-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-9-yl)propane-1,3-diamine
SMILESCc1nn2c(NCCCN(C)C)c3c(nc2c1-c1ccccc1)CCCC3
InChIInChI=1S/C22H29N5/c1-16-20(17-10-5-4-6-11-17)22-24-19-13-8-7-12-18(19)21(27(22)25-16)23-14-9-15-26(2)3/h4-6,10-11,23H,7-9,12-15H2,1-3H3
InChIKeyJBGHJXWBNDFTSA-UHFFFAOYSA-N
MW363.51 g/mol
LogP3.95
Rot. Bonds6

About N',N'-dimethyl-N-(2-methyl-3-phenyl-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-9-yl)propane-1,3-diamine

N',N'-dimethyl-N-(2-methyl-3-phenyl-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-9-yl)propane-1,3-diamine (PubChem CID 2035094) has the molecular formula C22H29N5 and a molecular weight of 363.51 g/mol. Its IUPAC name is N',N'-dimethyl-N-(2-methyl-3-phenyl-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-9-yl)propane-1,3-diamine.

Molecular Properties

Compound NameN',N'-dimethyl-N-(2-methyl-3-phenyl-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-9-yl)propane-1,3-diamine
PubChem CID2035094
Molecular FormulaC22H29N5
Molecular Weight363.51 g/mol
Exact Mass363.24
IUPAC NameN',N'-dimethyl-N-(2-methyl-3-phenyl-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-9-yl)propane-1,3-diamine
SMILESCc1nn2c(NCCCN(C)C)c3c(nc2c1-c1ccccc1)CCCC3
InChIInChI=1S/C22H29N5/c1-16-20(17-10-5-4-6-11-17)22-24-19-13-8-7-12-18(19)21(27(22)25-16)23-14-9-15-26(2)3/h4-6,10-11,23H,7-9,12-15H2,1-3H3
InChIKeyJBGHJXWBNDFTSA-UHFFFAOYSA-N
XLogP3.95
TPSA45.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.51
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5,7-Dimethyl-2-phenylpyrazolo[1,5-a]pyrimidine
CID 737207
1-(tert-Butyl)-3-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 10492061
3-cyclopropyl-5-phenyl-N-(pyridin-3-ylmethyl)pyrazolo(1,5-a)pyrimidin-7-amine
CID 10042950
3MB-PP1
CID 24865390
1-Tert-butyl-3-naphthalen-1-ylpyrazolo(3,4-d)pyrimidin-4-amine
CID 4877
1-(1,1-Dimethylethyl)-3-(1-naphthalenylmethyl)-1H-pyrazolo(3,4-d)pyrimidin-4-amine
CID 5154691
3-(Naphthalen-1-Ylmethyl)-1-(Piperidin-4-Ylmethyl)-1h-Pyrazolo[3,4-D]pyrimidin-4-Amine
CID 46398830
N,5-Dimethyl-3-(phenylsulfonyl)-6,7,8,9-tetrahydropyrazolo-[1,5-a]quinazolin-2-amine
CID 44156756
N,9-Dimethyl-3-(phenylsulfonyl)-5,6,7,8-tetrahydropyrazolo-[5,1-b]quinazolin-2-amine
CID 46867521
1,2,4-Triazolo(3,4-a)phthalazin-6-amine, N,N-diethyl-3-phenyl-
CID 3071195
1,2,4-Triazolo(3,4-a)phthalazin-6-amine, N-ethyl-N-methyl-3-phenyl-
CID 3071198
1[2(3Fluorophenyl)5H,6H,7H,8Hpyrazolo[3,2b]quinazolin9yl]piperazine (Inh 6)
CID 1441765

Frequently Asked Questions

What is the IUPAC name of N',N'-dimethyl-N-(2-methyl-3-phenyl-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-9-yl)propane-1,3-diamine?
The IUPAC name of N',N'-dimethyl-N-(2-methyl-3-phenyl-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-9-yl)propane-1,3-diamine (CID 2035094) is N',N'-dimethyl-N-(2-methyl-3-phenyl-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-9-yl)propane-1,3-diamine.
What is the SMILES notation for N',N'-dimethyl-N-(2-methyl-3-phenyl-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-9-yl)propane-1,3-diamine?
The canonical SMILES for N',N'-dimethyl-N-(2-methyl-3-phenyl-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-9-yl)propane-1,3-diamine is Cc1nn2c(NCCCN(C)C)c3c(nc2c1-c1ccccc1)CCCC3.
What is the InChIKey of N',N'-dimethyl-N-(2-methyl-3-phenyl-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-9-yl)propane-1,3-diamine?
The InChIKey is JBGHJXWBNDFTSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5/c1-16-20(17-10-5-4-6-11-17)22-24-19-13-8-7-12-18(19)21(27(22)25-16)23-14-9-15-26(2)3/h4-6,10-11,23H,7-9,12-15H2,1-3H3.
What are the key properties of N',N'-dimethyl-N-(2-methyl-3-phenyl-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-9-yl)propane-1,3-diamine?
N',N'-dimethyl-N-(2-methyl-3-phenyl-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-9-yl)propane-1,3-diamine has a molecular weight of 363.51 g/mol, XLogP of 3.95, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-dimethyl-N-(2-methyl-3-phenyl-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-9-yl)propane-1,3-diamine is sourced from PubChem (CID 2035094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).