2-N-(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)pyrimidine-2,4-diamine

C19H25N5 — CID 175860154

IUPAC2-N-(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)pyrimidine-2,4-diamine
SMILESNc1ccnc(Nc2ccc3c(c2)CCC(N2CCCC2)CC3)n1
InChIInChI=1S/C19H25N5/c20-18-9-10-21-19(23-18)22-16-6-3-14-4-7-17(8-5-15(14)13-16)24-11-1-2-12-24/h3,6,9-10,13,17H,1-2,4-5,7-8,11-12H2,(H3,20,21,22,23)
InChIKeyQVCVPJZKVXOCDR-UHFFFAOYSA-N
MW323.44 g/mol
LogP3.15
Rot. Bonds3

About 2-N-(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)pyrimidine-2,4-diamine

2-N-(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)pyrimidine-2,4-diamine (PubChem CID 175860154) has the molecular formula C19H25N5 and a molecular weight of 323.44 g/mol. Its IUPAC name is 2-N-(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)pyrimidine-2,4-diamine
PubChem CID175860154
Molecular FormulaC19H25N5
Molecular Weight323.44 g/mol
Exact Mass323.21
IUPAC Name2-N-(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)pyrimidine-2,4-diamine
SMILESNc1ccnc(Nc2ccc3c(c2)CCC(N2CCCC2)CC3)n1
InChIInChI=1S/C19H25N5/c20-18-9-10-21-19(23-18)22-16-6-3-14-4-7-17(8-5-15(14)13-16)24-11-1-2-12-24/h3,6,9-10,13,17H,1-2,4-5,7-8,11-12H2,(H3,20,21,22,23)
InChIKeyQVCVPJZKVXOCDR-UHFFFAOYSA-N
XLogP3.15
TPSA67.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-N-(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)pyrimidine-2,4-diamine with MolForge

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Related Compounds

2-N-(4-piperidin-1-ylphenyl)pyrimidine-2,4-diamine
CID 116796160
1-(4-azatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-3-N-[(7S)-7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-1,2,4-triazole-3,5-diamine
CID 176726994
1-(6,7-dimethoxyquinazolin-4-yl)-3-N-(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)-1,2,4-triazole-3,5-diamine
CID 69272739
2-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)pyrimidine-2,4-diamine
CID 116795790
ethyl 2-[[5-chloro-2-[(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)amino]pyrimidin-4-yl]amino]pyridine-3-carboxylate
CID 166872806
7-[[5-chloro-2-[[(7S)-7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]amino]pyrimidin-4-yl]amino]-2,3-dihydroisoindol-1-one
CID 166872922
3-N-(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)-1-(6-thiophen-2-yl-3-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-4-yl)-1,2,4-triazole-3,5-diamine
CID 25159104
5-[2-[(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)amino]quinazolin-8-yl]pyridine-3-carboxylic acid
CID 175252170
5-chloro-4-N-(4-dimethylphosphoryl-6-methyl-3-pyridinyl)-2-N-(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)pyrimidine-2,4-diamine
CID 166872607
2-(2,3-dihydro-1H-inden-5-ylamino)pyrimidine-4-carbothioamide
CID 107546320
2-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 91394496
2-[[5-chloro-2-[(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide
CID 166872579

Frequently Asked Questions

What is the IUPAC name of 2-N-(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)pyrimidine-2,4-diamine?
The IUPAC name of 2-N-(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)pyrimidine-2,4-diamine (CID 175860154) is 2-N-(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)pyrimidine-2,4-diamine is Nc1ccnc(Nc2ccc3c(c2)CCC(N2CCCC2)CC3)n1.
What is the InChIKey of 2-N-(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)pyrimidine-2,4-diamine?
The InChIKey is QVCVPJZKVXOCDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5/c20-18-9-10-21-19(23-18)22-16-6-3-14-4-7-17(8-5-15(14)13-16)24-11-1-2-12-24/h3,6,9-10,13,17H,1-2,4-5,7-8,11-12H2,(H3,20,21,22,23).
What are the key properties of 2-N-(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)pyrimidine-2,4-diamine?
2-N-(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)pyrimidine-2,4-diamine has a molecular weight of 323.44 g/mol, XLogP of 3.15, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 175860154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).