N-ethyl-1-methyl-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]indole-3-carboxamide

C24H25N5O — CID 46886503

IUPACN-ethyl-1-methyl-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]indole-3-carboxamide
SMILESCCN(C(=O)c1cn(C)c2ccccc12)c1ccnc(N[C@@H](C)c2ccccc2)n1
InChIInChI=1S/C24H25N5O/c1-4-29(23(30)20-16-28(3)21-13-9-8-12-19(20)21)22-14-15-25-24(27-22)26-17(2)18-10-6-5-7-11-18/h5-17H,4H2,1-3H3,(H,25,26,27)/t17-/m0/s1
InChIKeyWMXMDNOSWIXBIQ-KRWDZBQOSA-N
MW399.50 g/mol
LogP4.81
Rot. Bonds6

About N-ethyl-1-methyl-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]indole-3-carboxamide

N-ethyl-1-methyl-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]indole-3-carboxamide (PubChem CID 46886503) has the molecular formula C24H25N5O and a molecular weight of 399.50 g/mol. Its IUPAC name is N-ethyl-1-methyl-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]indole-3-carboxamide.

Molecular Properties

Compound NameN-ethyl-1-methyl-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]indole-3-carboxamide
PubChem CID46886503
Molecular FormulaC24H25N5O
Molecular Weight399.50 g/mol
Exact Mass399.21
IUPAC NameN-ethyl-1-methyl-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]indole-3-carboxamide
SMILESCCN(C(=O)c1cn(C)c2ccccc12)c1ccnc(N[C@@H](C)c2ccccc2)n1
InChIInChI=1S/C24H25N5O/c1-4-29(23(30)20-16-28(3)21-13-9-8-12-19(20)21)22-14-15-25-24(27-22)26-17(2)18-10-6-5-7-11-18/h5-17H,4H2,1-3H3,(H,25,26,27)/t17-/m0/s1
InChIKeyWMXMDNOSWIXBIQ-KRWDZBQOSA-N
XLogP4.81
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.50
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-1-methyl-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]indole-3-carboxamide?
The IUPAC name of N-ethyl-1-methyl-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]indole-3-carboxamide (CID 46886503) is N-ethyl-1-methyl-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]indole-3-carboxamide.
What is the SMILES notation for N-ethyl-1-methyl-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]indole-3-carboxamide?
The canonical SMILES for N-ethyl-1-methyl-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]indole-3-carboxamide is CCN(C(=O)c1cn(C)c2ccccc12)c1ccnc(N[C@@H](C)c2ccccc2)n1.
What is the InChIKey of N-ethyl-1-methyl-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]indole-3-carboxamide?
The InChIKey is WMXMDNOSWIXBIQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H25N5O/c1-4-29(23(30)20-16-28(3)21-13-9-8-12-19(20)21)22-14-15-25-24(27-22)26-17(2)18-10-6-5-7-11-18/h5-17H,4H2,1-3H3,(H,25,26,27)/t17-/m0/s1.
What are the key properties of N-ethyl-1-methyl-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]indole-3-carboxamide?
N-ethyl-1-methyl-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]indole-3-carboxamide has a molecular weight of 399.50 g/mol, XLogP of 4.81, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-1-methyl-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]indole-3-carboxamide is sourced from PubChem (CID 46886503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).