N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]quinazolin-4-amine

C26H33N7 — CID 21004355

IUPACN-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]quinazolin-4-amine
SMILESCC(Nc1nc(CN2CCN(c3ncccn3)CC2)nc2ccccc12)C1CC2CCC1C2
InChIInChI=1S/C26H33N7/c1-18(22-16-19-7-8-20(22)15-19)29-25-21-5-2-3-6-23(21)30-24(31-25)17-32-11-13-33(14-12-32)26-27-9-4-10-28-26/h2-6,9-10,18-20,22H,7-8,11-17H2,1H3,(H,29,30,31)
InChIKeyBHDPXFPOQYBTBI-UHFFFAOYSA-N
MW443.60 g/mol
LogP3.98
Rot. Bonds6

About N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]quinazolin-4-amine

N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]quinazolin-4-amine (PubChem CID 21004355) has the molecular formula C26H33N7 and a molecular weight of 443.60 g/mol. Its IUPAC name is N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]quinazolin-4-amine.

Molecular Properties

Compound NameN-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]quinazolin-4-amine
PubChem CID21004355
Molecular FormulaC26H33N7
Molecular Weight443.60 g/mol
Exact Mass443.28
IUPAC NameN-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]quinazolin-4-amine
SMILESCC(Nc1nc(CN2CCN(c3ncccn3)CC2)nc2ccccc12)C1CC2CCC1C2
InChIInChI=1S/C26H33N7/c1-18(22-16-19-7-8-20(22)15-19)29-25-21-5-2-3-6-23(21)30-24(31-25)17-32-11-13-33(14-12-32)26-27-9-4-10-28-26/h2-6,9-10,18-20,22H,7-8,11-17H2,1H3,(H,29,30,31)
InChIKeyBHDPXFPOQYBTBI-UHFFFAOYSA-N
XLogP3.98
TPSA70.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.60
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-phenylquinazolin-4-amine
CID 98300920
N-[(4-fluorophenyl)methyl]-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]quinazolin-4-amine
CID 21004285
N-(3-chlorophenyl)-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]quinazolin-4-amine
CID 21004296
N-[2-[[4-[(1S,4R)-2-bicyclo[2.2.1]heptanyl]piperazin-1-yl]methyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine
CID 58809609
1,5-dimethyl-2-phenyl-4-[[2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]quinazolin-4-yl]amino]pyrazol-3-one
CID 21004329
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-methylquinolin-2-amine
CID 63536108
1-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]isoquinolin-7-ol
CID 106537295
methyl (2S)-2-[[2-[(4-cyclopentylpiperazin-1-yl)methyl]quinazolin-4-yl]amino]-3-methylbutanoate
CID 58809097
(2S)-3-methyl-2-[[2-[[4-(1,3-thiazol-2-ylmethyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanamide
CID 58809488
N-cyclododecyl-2-(morpholin-4-ylmethyl)quinazolin-4-amine
CID 21004205
N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-nitropyridin-2-amine
CID 98871144
2-[[4-[bis(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]methyl]-4-(4-pyrimidin-2-ylpiperazin-1-yl)quinazoline
CID 143396975

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]quinazolin-4-amine?
The IUPAC name of N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]quinazolin-4-amine (CID 21004355) is N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]quinazolin-4-amine.
What is the SMILES notation for N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]quinazolin-4-amine?
The canonical SMILES for N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]quinazolin-4-amine is CC(Nc1nc(CN2CCN(c3ncccn3)CC2)nc2ccccc12)C1CC2CCC1C2.
What is the InChIKey of N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]quinazolin-4-amine?
The InChIKey is BHDPXFPOQYBTBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N7/c1-18(22-16-19-7-8-20(22)15-19)29-25-21-5-2-3-6-23(21)30-24(31-25)17-32-11-13-33(14-12-32)26-27-9-4-10-28-26/h2-6,9-10,18-20,22H,7-8,11-17H2,1H3,(H,29,30,31).
What are the key properties of N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]quinazolin-4-amine?
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]quinazolin-4-amine has a molecular weight of 443.60 g/mol, XLogP of 3.98, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]quinazolin-4-amine is sourced from PubChem (CID 21004355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).