N-[4-chloro-2-[(2S)-2-[6-methyl-5-[(3S)-3-(methylideneamino)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]acetamide

About N-[4-chloro-2-[(2S)-2-[6-methyl-5-[(3S)-3-(methylideneamino)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]acetamide

N-[4-chloro-2-[(2S)-2-[6-methyl-5-[(3S)-3-(methylideneamino)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]acetamide (PubChem CID 130205115) has the molecular formula C26H30ClN7O2 and a molecular weight of 508.03 g/mol. Its IUPAC name is N-[4-chloro-2-[(2S)-2-[6-methyl-5-[(3S)-3-(methylideneamino)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]acetamide.

Molecular Properties

Compound Name	N-[4-chloro-2-[(2S)-2-[6-methyl-5-[(3S)-3-(methylideneamino)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]acetamide
PubChem CID	130205115
Molecular Formula	C26H30ClN7O2
Molecular Weight	508.03 g/mol
Exact Mass	507.21
IUPAC Name	N-[4-chloro-2-[(2S)-2-[6-methyl-5-[(3S)-3-(methylideneamino)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]acetamide
SMILES	C=N[C@H]1CCN(c2nc3cc([C@@H]4CCCCN4C(=O)c4cc(Cl)ccc4NC(C)=O)nn3cc2C)C1
InChI	InChI=1S/C26H30ClN7O2/c1-16-14-34-24(30-25(16)32-11-9-19(15-32)28-3)13-22(31-34)23-6-4-5-10-33(23)26(36)20-12-18(27)7-8-21(20)29-17(2)35/h7-8,12-14,19,23H,3-6,9-11,15H2,1-2H3,(H,29,35)/t19-,23-/m0/s1
InChIKey	UUQPPXMUEQWKTP-CVDCTZTESA-N
XLogP	4.30
TPSA	95.20 Å²
H-Bond Donors	1
H-Bond Acceptors	7
Rotatable Bonds	5
Heavy Atoms	36
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.03
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'imine_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-[(2S)-2-[6-methyl-5-[(3S)-3-(methylideneamino)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]acetamide?

The IUPAC name of N-[4-chloro-2-[(2S)-2-[6-methyl-5-[(3S)-3-(methylideneamino)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]acetamide (CID 130205115) is N-[4-chloro-2-[(2S)-2-[6-methyl-5-[(3S)-3-(methylideneamino)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]acetamide.

What is the SMILES notation for N-[4-chloro-2-[(2S)-2-[6-methyl-5-[(3S)-3-(methylideneamino)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]acetamide?

The canonical SMILES for N-[4-chloro-2-[(2S)-2-[6-methyl-5-[(3S)-3-(methylideneamino)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]acetamide is C=N[C@H]1CCN(c2nc3cc([C@@H]4CCCCN4C(=O)c4cc(Cl)ccc4NC(C)=O)nn3cc2C)C1.

What is the InChIKey of N-[4-chloro-2-[(2S)-2-[6-methyl-5-[(3S)-3-(methylideneamino)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]acetamide?

The InChIKey is UUQPPXMUEQWKTP-CVDCTZTESA-N. The full InChI is InChI=1S/C26H30ClN7O2/c1-16-14-34-24(30-25(16)32-11-9-19(15-32)28-3)13-22(31-34)23-6-4-5-10-33(23)26(36)20-12-18(27)7-8-21(20)29-17(2)35/h7-8,12-14,19,23H,3-6,9-11,15H2,1-2H3,(H,29,35)/t19-,23-/m0/s1.

What are the key properties of N-[4-chloro-2-[(2S)-2-[6-methyl-5-[(3S)-3-(methylideneamino)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]acetamide?

N-[4-chloro-2-[(2S)-2-[6-methyl-5-[(3S)-3-(methylideneamino)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]acetamide has a molecular weight of 508.03 g/mol, XLogP of 4.30, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-chloro-2-[(2S)-2-[6-methyl-5-[(3S)-3-(methylideneamino)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]acetamide is sourced from PubChem (CID 130205115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).