N-[(1S)-1-[4-[[3-(5-amino-3-pyridinyl)azetidine-1-carbonyl]amino]phenyl]ethyl]pyrimidine-2-carboxamide

C22H23N7O2 — CID 155556200

IUPACN-[(1S)-1-[4-[[3-(5-amino-3-pyridinyl)azetidine-1-carbonyl]amino]phenyl]ethyl]pyrimidine-2-carboxamide
SMILESC[C@H](NC(=O)c1ncccn1)c1ccc(NC(=O)N2CC(c3cncc(N)c3)C2)cc1
InChIInChI=1S/C22H23N7O2/c1-14(27-21(30)20-25-7-2-8-26-20)15-3-5-19(6-4-15)28-22(31)29-12-17(13-29)16-9-18(23)11-24-10-16/h2-11,14,17H,12-13,23H2,1H3,(H,27,30)(H,28,31)/t14-/m0/s1
InChIKeyFEMQGGOBZFVXNK-AWEZNQCLSA-N
MW417.47 g/mol
LogP2.58
Rot. Bonds5

About N-[(1S)-1-[4-[[3-(5-amino-3-pyridinyl)azetidine-1-carbonyl]amino]phenyl]ethyl]pyrimidine-2-carboxamide

N-[(1S)-1-[4-[[3-(5-amino-3-pyridinyl)azetidine-1-carbonyl]amino]phenyl]ethyl]pyrimidine-2-carboxamide (PubChem CID 155556200) has the molecular formula C22H23N7O2 and a molecular weight of 417.47 g/mol. Its IUPAC name is N-[(1S)-1-[4-[[3-(5-amino-3-pyridinyl)azetidine-1-carbonyl]amino]phenyl]ethyl]pyrimidine-2-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-[4-[[3-(5-amino-3-pyridinyl)azetidine-1-carbonyl]amino]phenyl]ethyl]pyrimidine-2-carboxamide
PubChem CID155556200
Molecular FormulaC22H23N7O2
Molecular Weight417.47 g/mol
Exact Mass417.19
IUPAC NameN-[(1S)-1-[4-[[3-(5-amino-3-pyridinyl)azetidine-1-carbonyl]amino]phenyl]ethyl]pyrimidine-2-carboxamide
SMILESC[C@H](NC(=O)c1ncccn1)c1ccc(NC(=O)N2CC(c3cncc(N)c3)C2)cc1
InChIInChI=1S/C22H23N7O2/c1-14(27-21(30)20-25-7-2-8-26-20)15-3-5-19(6-4-15)28-22(31)29-12-17(13-29)16-9-18(23)11-24-10-16/h2-11,14,17H,12-13,23H2,1H3,(H,27,30)(H,28,31)/t14-/m0/s1
InChIKeyFEMQGGOBZFVXNK-AWEZNQCLSA-N
XLogP2.58
TPSA126.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[(1S)-1-[4-[[3-(5-amino-3-pyridinyl)azetidine-1-carbonyl]amino]phenyl]ethyl]pyrimidine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[4-[[3-(5-amino-3-pyridinyl)azetidine-1-carbonyl]amino]phenyl]ethyl]pyrimidine-2-carboxamide?
The IUPAC name of N-[(1S)-1-[4-[[3-(5-amino-3-pyridinyl)azetidine-1-carbonyl]amino]phenyl]ethyl]pyrimidine-2-carboxamide (CID 155556200) is N-[(1S)-1-[4-[[3-(5-amino-3-pyridinyl)azetidine-1-carbonyl]amino]phenyl]ethyl]pyrimidine-2-carboxamide.
What is the SMILES notation for N-[(1S)-1-[4-[[3-(5-amino-3-pyridinyl)azetidine-1-carbonyl]amino]phenyl]ethyl]pyrimidine-2-carboxamide?
The canonical SMILES for N-[(1S)-1-[4-[[3-(5-amino-3-pyridinyl)azetidine-1-carbonyl]amino]phenyl]ethyl]pyrimidine-2-carboxamide is C[C@H](NC(=O)c1ncccn1)c1ccc(NC(=O)N2CC(c3cncc(N)c3)C2)cc1.
What is the InChIKey of N-[(1S)-1-[4-[[3-(5-amino-3-pyridinyl)azetidine-1-carbonyl]amino]phenyl]ethyl]pyrimidine-2-carboxamide?
The InChIKey is FEMQGGOBZFVXNK-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H23N7O2/c1-14(27-21(30)20-25-7-2-8-26-20)15-3-5-19(6-4-15)28-22(31)29-12-17(13-29)16-9-18(23)11-24-10-16/h2-11,14,17H,12-13,23H2,1H3,(H,27,30)(H,28,31)/t14-/m0/s1.
What are the key properties of N-[(1S)-1-[4-[[3-(5-amino-3-pyridinyl)azetidine-1-carbonyl]amino]phenyl]ethyl]pyrimidine-2-carboxamide?
N-[(1S)-1-[4-[[3-(5-amino-3-pyridinyl)azetidine-1-carbonyl]amino]phenyl]ethyl]pyrimidine-2-carboxamide has a molecular weight of 417.47 g/mol, XLogP of 2.58, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[4-[[3-(5-amino-3-pyridinyl)azetidine-1-carbonyl]amino]phenyl]ethyl]pyrimidine-2-carboxamide is sourced from PubChem (CID 155556200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).