8-[amino(propan-2-yl)amino]-2-N-(6-methyl-5-piperazin-1-yl-2-pyridinyl)quinazoline-2,7-diamine

C21H29N9 — CID 167046293

IUPAC8-[amino(propan-2-yl)amino]-2-N-(6-methyl-5-piperazin-1-yl-2-pyridinyl)quinazoline-2,7-diamine
SMILESCc1nc(Nc2ncc3ccc(N)c(N(N)C(C)C)c3n2)ccc1N1CCNCC1
InChIInChI=1S/C21H29N9/c1-13(2)30(23)20-16(22)5-4-15-12-25-21(28-19(15)20)27-18-7-6-17(14(3)26-18)29-10-8-24-9-11-29/h4-7,12-13,24H,8-11,22-23H2,1-3H3,(H,25,26,27,28)
InChIKeyBPUQCSMZAAJBJZ-UHFFFAOYSA-N
MW407.53 g/mol
LogP2.16
Rot. Bonds5

About 8-[amino(propan-2-yl)amino]-2-N-(6-methyl-5-piperazin-1-yl-2-pyridinyl)quinazoline-2,7-diamine

8-[amino(propan-2-yl)amino]-2-N-(6-methyl-5-piperazin-1-yl-2-pyridinyl)quinazoline-2,7-diamine (PubChem CID 167046293) has the molecular formula C21H29N9 and a molecular weight of 407.53 g/mol. Its IUPAC name is 8-[amino(propan-2-yl)amino]-2-N-(6-methyl-5-piperazin-1-yl-2-pyridinyl)quinazoline-2,7-diamine.

Molecular Properties

Compound Name8-[amino(propan-2-yl)amino]-2-N-(6-methyl-5-piperazin-1-yl-2-pyridinyl)quinazoline-2,7-diamine
PubChem CID167046293
Molecular FormulaC21H29N9
Molecular Weight407.53 g/mol
Exact Mass407.25
IUPAC Name8-[amino(propan-2-yl)amino]-2-N-(6-methyl-5-piperazin-1-yl-2-pyridinyl)quinazoline-2,7-diamine
SMILESCc1nc(Nc2ncc3ccc(N)c(N(N)C(C)C)c3n2)ccc1N1CCNCC1
InChIInChI=1S/C21H29N9/c1-13(2)30(23)20-16(22)5-4-15-12-25-21(28-19(15)20)27-18-7-6-17(14(3)26-18)29-10-8-24-9-11-29/h4-7,12-13,24H,8-11,22-23H2,1-3H3,(H,25,26,27,28)
InChIKeyBPUQCSMZAAJBJZ-UHFFFAOYSA-N
XLogP2.16
TPSA121.25 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.53
LogP ≤ 52.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 8-[amino(propan-2-yl)amino]-2-N-(6-methyl-5-piperazin-1-yl-2-pyridinyl)quinazoline-2,7-diamine with MolForge

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Launch Full Analysis

Related Compounds

N-(4-methyl-5-piperazin-1-yl-2-pyridinyl)-9-propan-2-ylpyrrolo[3,2-h]quinazolin-2-amine
CID 167605316
8-cyclopentyl-10-fluoro-N-(6-methyl-5-piperazin-1-yl-2-pyridinyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine
CID 58300033
8-[amino(2-methylpropyl)amino]-2-N-(5-morpholin-4-yl-2-pyridinyl)quinazoline-2,7-diamine
CID 167046550
4-methyl-N-(5-piperazin-1-yl-2-pyridinyl)-1-propan-2-ylpyrazolo[4,5-h]quinazolin-8-amine
CID 154939051
N-(4-piperazin-1-ylphenyl)-9-propan-2-yl-7H-pyrrolo[3,4-h]quinazolin-2-amine
CID 167674771
1-[6-(difluoromethyl)-2-methyl-3-pyridinyl]piperazine
CID 175560034
1-[6-(1H-imidazol-2-yl)-2-methyl-3-pyridinyl]piperazine
CID 170981447
5-bromo-2-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidine-2,4-diamine
CID 68899926
1-[6-[(1-propan-2-yltriazolo[4,5-h]quinazolin-8-yl)amino]-3-pyridinyl]piperazin-2-one;hydrochloride
CID 163286427
1-(2-methyl-3-pyridinyl)piperazine;dihydrochloride
CID 70057644
8-cyclopentyl-10-methyl-N-(5-piperazin-1-yl-2-pyridinyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine
CID 58300068
N-(5-piperidin-4-yl-2-pyridinyl)-1-propan-2-yltriazolo[4,5-h]quinazolin-8-amine;hydrochloride
CID 167640890

Frequently Asked Questions

What is the IUPAC name of 8-[amino(propan-2-yl)amino]-2-N-(6-methyl-5-piperazin-1-yl-2-pyridinyl)quinazoline-2,7-diamine?
The IUPAC name of 8-[amino(propan-2-yl)amino]-2-N-(6-methyl-5-piperazin-1-yl-2-pyridinyl)quinazoline-2,7-diamine (CID 167046293) is 8-[amino(propan-2-yl)amino]-2-N-(6-methyl-5-piperazin-1-yl-2-pyridinyl)quinazoline-2,7-diamine.
What is the SMILES notation for 8-[amino(propan-2-yl)amino]-2-N-(6-methyl-5-piperazin-1-yl-2-pyridinyl)quinazoline-2,7-diamine?
The canonical SMILES for 8-[amino(propan-2-yl)amino]-2-N-(6-methyl-5-piperazin-1-yl-2-pyridinyl)quinazoline-2,7-diamine is Cc1nc(Nc2ncc3ccc(N)c(N(N)C(C)C)c3n2)ccc1N1CCNCC1.
What is the InChIKey of 8-[amino(propan-2-yl)amino]-2-N-(6-methyl-5-piperazin-1-yl-2-pyridinyl)quinazoline-2,7-diamine?
The InChIKey is BPUQCSMZAAJBJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N9/c1-13(2)30(23)20-16(22)5-4-15-12-25-21(28-19(15)20)27-18-7-6-17(14(3)26-18)29-10-8-24-9-11-29/h4-7,12-13,24H,8-11,22-23H2,1-3H3,(H,25,26,27,28).
What are the key properties of 8-[amino(propan-2-yl)amino]-2-N-(6-methyl-5-piperazin-1-yl-2-pyridinyl)quinazoline-2,7-diamine?
8-[amino(propan-2-yl)amino]-2-N-(6-methyl-5-piperazin-1-yl-2-pyridinyl)quinazoline-2,7-diamine has a molecular weight of 407.53 g/mol, XLogP of 2.16, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[amino(propan-2-yl)amino]-2-N-(6-methyl-5-piperazin-1-yl-2-pyridinyl)quinazoline-2,7-diamine is sourced from PubChem (CID 167046293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).