4-N-(cyclopropylmethyl)-5-[5-[(4-methylpiperazin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]-2-N-(2-pyridin-4-ylethyl)pyrimidine-2,4-diamine

C23H31N9O — CID 44589760

IUPAC4-N-(cyclopropylmethyl)-5-[5-[(4-methylpiperazin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]-2-N-(2-pyridin-4-ylethyl)pyrimidine-2,4-diamine
SMILESCN1CCN(Cc2nnc(-c3cnc(NCCc4ccncc4)nc3NCC3CC3)o2)CC1
InChIInChI=1S/C23H31N9O/c1-31-10-12-32(13-11-31)16-20-29-30-22(33-20)19-15-27-23(28-21(19)26-14-18-2-3-18)25-9-6-17-4-7-24-8-5-17/h4-5,7-8,15,18H,2-3,6,9-14,16H2,1H3,(H2,25,26,27,28)
InChIKeyNCBRHWCSABHGQI-UHFFFAOYSA-N
MW449.56 g/mol
LogP2.15
Rot. Bonds10

About 4-N-(cyclopropylmethyl)-5-[5-[(4-methylpiperazin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]-2-N-(2-pyridin-4-ylethyl)pyrimidine-2,4-diamine

4-N-(cyclopropylmethyl)-5-[5-[(4-methylpiperazin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]-2-N-(2-pyridin-4-ylethyl)pyrimidine-2,4-diamine (PubChem CID 44589760) has the molecular formula C23H31N9O and a molecular weight of 449.56 g/mol. Its IUPAC name is 4-N-(cyclopropylmethyl)-5-[5-[(4-methylpiperazin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]-2-N-(2-pyridin-4-ylethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(cyclopropylmethyl)-5-[5-[(4-methylpiperazin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]-2-N-(2-pyridin-4-ylethyl)pyrimidine-2,4-diamine
PubChem CID44589760
Molecular FormulaC23H31N9O
Molecular Weight449.56 g/mol
Exact Mass449.27
IUPAC Name4-N-(cyclopropylmethyl)-5-[5-[(4-methylpiperazin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]-2-N-(2-pyridin-4-ylethyl)pyrimidine-2,4-diamine
SMILESCN1CCN(Cc2nnc(-c3cnc(NCCc4ccncc4)nc3NCC3CC3)o2)CC1
InChIInChI=1S/C23H31N9O/c1-31-10-12-32(13-11-31)16-20-29-30-22(33-20)19-15-27-23(28-21(19)26-14-18-2-3-18)25-9-6-17-4-7-24-8-5-17/h4-5,7-8,15,18H,2-3,6,9-14,16H2,1H3,(H2,25,26,27,28)
InChIKeyNCBRHWCSABHGQI-UHFFFAOYSA-N
XLogP2.15
TPSA108.13 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.56
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 4-N-(cyclopropylmethyl)-5-[5-[(4-methylpiperazin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]-2-N-(2-pyridin-4-ylethyl)pyrimidine-2,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-N-(cyclopropylmethyl)-5-[5-[(4-methylpiperazin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]-2-N-(2-pyridin-4-ylethyl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(cyclopropylmethyl)-5-[5-[(4-methylpiperazin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]-2-N-(2-pyridin-4-ylethyl)pyrimidine-2,4-diamine (CID 44589760) is 4-N-(cyclopropylmethyl)-5-[5-[(4-methylpiperazin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]-2-N-(2-pyridin-4-ylethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(cyclopropylmethyl)-5-[5-[(4-methylpiperazin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]-2-N-(2-pyridin-4-ylethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(cyclopropylmethyl)-5-[5-[(4-methylpiperazin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]-2-N-(2-pyridin-4-ylethyl)pyrimidine-2,4-diamine is CN1CCN(Cc2nnc(-c3cnc(NCCc4ccncc4)nc3NCC3CC3)o2)CC1.
What is the InChIKey of 4-N-(cyclopropylmethyl)-5-[5-[(4-methylpiperazin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]-2-N-(2-pyridin-4-ylethyl)pyrimidine-2,4-diamine?
The InChIKey is NCBRHWCSABHGQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N9O/c1-31-10-12-32(13-11-31)16-20-29-30-22(33-20)19-15-27-23(28-21(19)26-14-18-2-3-18)25-9-6-17-4-7-24-8-5-17/h4-5,7-8,15,18H,2-3,6,9-14,16H2,1H3,(H2,25,26,27,28).
What are the key properties of 4-N-(cyclopropylmethyl)-5-[5-[(4-methylpiperazin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]-2-N-(2-pyridin-4-ylethyl)pyrimidine-2,4-diamine?
4-N-(cyclopropylmethyl)-5-[5-[(4-methylpiperazin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]-2-N-(2-pyridin-4-ylethyl)pyrimidine-2,4-diamine has a molecular weight of 449.56 g/mol, XLogP of 2.15, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(cyclopropylmethyl)-5-[5-[(4-methylpiperazin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]-2-N-(2-pyridin-4-ylethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 44589760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).