N-[(1E,3E)-4-amino-4-chloro-1-(methylideneamino)buta-1,3-dien-2-yl]-2-[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]phenyl]acetamide

C21H21ClN8O — CID 145371373

IUPACN-[(1E,3E)-4-amino-4-chloro-1-(methylideneamino)buta-1,3-dien-2-yl]-2-[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]phenyl]acetamide
SMILESC=N/C=C(\C=C(/N)Cl)NC(=O)Cc1ccc(-c2cnc(Nc3cnn(C)c3)nc2)cc1
InChIInChI=1S/C21H21ClN8O/c1-24-11-17(8-19(22)23)28-20(31)7-14-3-5-15(6-4-14)16-9-25-21(26-10-16)29-18-12-27-30(2)13-18/h3-6,8-13H,1,7,23H2,2H3,(H,28,31)(H,25,26,29)/b17-11+,19-8-
InChIKeyAAMHOCHVQAGRCO-YJNDQPENSA-N
MW436.91 g/mol
LogP2.86
Rot. Bonds8

About N-[(1E,3E)-4-amino-4-chloro-1-(methylideneamino)buta-1,3-dien-2-yl]-2-[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]phenyl]acetamide

N-[(1E,3E)-4-amino-4-chloro-1-(methylideneamino)buta-1,3-dien-2-yl]-2-[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]phenyl]acetamide (PubChem CID 145371373) has the molecular formula C21H21ClN8O and a molecular weight of 436.91 g/mol. Its IUPAC name is N-[(1E,3E)-4-amino-4-chloro-1-(methylideneamino)buta-1,3-dien-2-yl]-2-[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[(1E,3E)-4-amino-4-chloro-1-(methylideneamino)buta-1,3-dien-2-yl]-2-[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]phenyl]acetamide
PubChem CID145371373
Molecular FormulaC21H21ClN8O
Molecular Weight436.91 g/mol
Exact Mass436.15
IUPAC NameN-[(1E,3E)-4-amino-4-chloro-1-(methylideneamino)buta-1,3-dien-2-yl]-2-[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]phenyl]acetamide
SMILESC=N/C=C(\C=C(/N)Cl)NC(=O)Cc1ccc(-c2cnc(Nc3cnn(C)c3)nc2)cc1
InChIInChI=1S/C21H21ClN8O/c1-24-11-17(8-19(22)23)28-20(31)7-14-3-5-15(6-4-14)16-9-25-21(26-10-16)29-18-12-27-30(2)13-18/h3-6,8-13H,1,7,23H2,2H3,(H,28,31)(H,25,26,29)/b17-11+,19-8-
InChIKeyAAMHOCHVQAGRCO-YJNDQPENSA-N
XLogP2.86
TPSA123.11 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.91
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1E,3E)-4-amino-4-chloro-1-(methylideneamino)buta-1,3-dien-2-yl]-2-[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]phenyl]acetamide?
The IUPAC name of N-[(1E,3E)-4-amino-4-chloro-1-(methylideneamino)buta-1,3-dien-2-yl]-2-[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]phenyl]acetamide (CID 145371373) is N-[(1E,3E)-4-amino-4-chloro-1-(methylideneamino)buta-1,3-dien-2-yl]-2-[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]phenyl]acetamide.
What is the SMILES notation for N-[(1E,3E)-4-amino-4-chloro-1-(methylideneamino)buta-1,3-dien-2-yl]-2-[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]phenyl]acetamide?
The canonical SMILES for N-[(1E,3E)-4-amino-4-chloro-1-(methylideneamino)buta-1,3-dien-2-yl]-2-[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]phenyl]acetamide is C=N/C=C(\C=C(/N)Cl)NC(=O)Cc1ccc(-c2cnc(Nc3cnn(C)c3)nc2)cc1.
What is the InChIKey of N-[(1E,3E)-4-amino-4-chloro-1-(methylideneamino)buta-1,3-dien-2-yl]-2-[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]phenyl]acetamide?
The InChIKey is AAMHOCHVQAGRCO-YJNDQPENSA-N. The full InChI is InChI=1S/C21H21ClN8O/c1-24-11-17(8-19(22)23)28-20(31)7-14-3-5-15(6-4-14)16-9-25-21(26-10-16)29-18-12-27-30(2)13-18/h3-6,8-13H,1,7,23H2,2H3,(H,28,31)(H,25,26,29)/b17-11+,19-8-.
What are the key properties of N-[(1E,3E)-4-amino-4-chloro-1-(methylideneamino)buta-1,3-dien-2-yl]-2-[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]phenyl]acetamide?
N-[(1E,3E)-4-amino-4-chloro-1-(methylideneamino)buta-1,3-dien-2-yl]-2-[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]phenyl]acetamide has a molecular weight of 436.91 g/mol, XLogP of 2.86, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1E,3E)-4-amino-4-chloro-1-(methylideneamino)buta-1,3-dien-2-yl]-2-[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]phenyl]acetamide is sourced from PubChem (CID 145371373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).