N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]-3-(4-oxoquinazolin-3-yl)propanamide

C22H27N7O2 — CID 122294971

IUPACN-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]-3-(4-oxoquinazolin-3-yl)propanamide
SMILESCc1cc(N2CCCC2)nc(NCCNC(=O)CCn2cnc3ccccc3c2=O)n1
InChIInChI=1S/C22H27N7O2/c1-16-14-19(28-11-4-5-12-28)27-22(26-16)24-10-9-23-20(30)8-13-29-15-25-18-7-3-2-6-17(18)21(29)31/h2-3,6-7,14-15H,4-5,8-13H2,1H3,(H,23,30)(H,24,26,27)
InChIKeyIEQZODUURSCYMM-UHFFFAOYSA-N
MW421.51 g/mol
LogP1.71
Rot. Bonds8

About N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]-3-(4-oxoquinazolin-3-yl)propanamide

N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]-3-(4-oxoquinazolin-3-yl)propanamide (PubChem CID 122294971) has the molecular formula C22H27N7O2 and a molecular weight of 421.51 g/mol. Its IUPAC name is N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]-3-(4-oxoquinazolin-3-yl)propanamide.

Molecular Properties

Compound NameN-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]-3-(4-oxoquinazolin-3-yl)propanamide
PubChem CID122294971
Molecular FormulaC22H27N7O2
Molecular Weight421.51 g/mol
Exact Mass421.22
IUPAC NameN-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]-3-(4-oxoquinazolin-3-yl)propanamide
SMILESCc1cc(N2CCCC2)nc(NCCNC(=O)CCn2cnc3ccccc3c2=O)n1
InChIInChI=1S/C22H27N7O2/c1-16-14-19(28-11-4-5-12-28)27-22(26-16)24-10-9-23-20(30)8-13-29-15-25-18-7-3-2-6-17(18)21(29)31/h2-3,6-7,14-15H,4-5,8-13H2,1H3,(H,23,30)(H,24,26,27)
InChIKeyIEQZODUURSCYMM-UHFFFAOYSA-N
XLogP1.71
TPSA105.04 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.51
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]ethyl]-2-(4-oxoquinazolin-3-yl)acetamide
CID 122294459
N-[2-[[4-(ethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]-3-(4-oxoquinazolin-3-yl)propanamide
CID 122324679
3-(4-oxoquinazolin-3-yl)-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]propanamide
CID 36758177
N-[2-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]ethyl]butanamide
CID 56700364
N-(4,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-5-yl)-3-(4-oxoquinazolin-3-yl)propanamide
CID 122356666
N-[4-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]-3-(4-oxoquinazolin-3-yl)propanamide
CID 122297137
N-[2-[[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]amino]ethyl]-3-(4-oxoquinazolin-3-yl)propanamide
CID 122290203
N-[2-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)oxyethyl]-3-(4-oxoquinazolin-3-yl)propanamide
CID 90491826
N'-(4,6-dimethylpyrimidin-2-yl)-3-(4-oxoquinazolin-3-yl)propanehydrazide
CID 26122035
3-[3-[4-[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]piperazin-1-yl]-3-oxopropyl]quinazolin-4-one
CID 122333851
3-(4-oxoquinazolin-3-yl)-N-[(3-piperidin-1-ylphenyl)methyl]propanamide
CID 46977564
N-[2-(methylamino)ethyl]-3-(4-oxoquinazolin-3-yl)propanamide;hydrochloride
CID 119502460

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]-3-(4-oxoquinazolin-3-yl)propanamide?
The IUPAC name of N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]-3-(4-oxoquinazolin-3-yl)propanamide (CID 122294971) is N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]-3-(4-oxoquinazolin-3-yl)propanamide.
What is the SMILES notation for N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]-3-(4-oxoquinazolin-3-yl)propanamide?
The canonical SMILES for N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]-3-(4-oxoquinazolin-3-yl)propanamide is Cc1cc(N2CCCC2)nc(NCCNC(=O)CCn2cnc3ccccc3c2=O)n1.
What is the InChIKey of N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]-3-(4-oxoquinazolin-3-yl)propanamide?
The InChIKey is IEQZODUURSCYMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N7O2/c1-16-14-19(28-11-4-5-12-28)27-22(26-16)24-10-9-23-20(30)8-13-29-15-25-18-7-3-2-6-17(18)21(29)31/h2-3,6-7,14-15H,4-5,8-13H2,1H3,(H,23,30)(H,24,26,27).
What are the key properties of N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]-3-(4-oxoquinazolin-3-yl)propanamide?
N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]-3-(4-oxoquinazolin-3-yl)propanamide has a molecular weight of 421.51 g/mol, XLogP of 1.71, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]-3-(4-oxoquinazolin-3-yl)propanamide is sourced from PubChem (CID 122294971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).