N-(5-methyl-1H-pyrazol-3-yl)-2-(4-nitrophenyl)sulfanylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,4'-piperidine]-4-amine

C21H23N7O2S — CID 122635297

IUPACN-(5-methyl-1H-pyrazol-3-yl)-2-(4-nitrophenyl)sulfanylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,4'-piperidine]-4-amine
SMILESCc1cc(Nc2nc(Sc3ccc([N+](=O)[O-])cc3)nc3c2CCC32CCNCC2)n[nH]1
InChIInChI=1S/C21H23N7O2S/c1-13-12-17(27-26-13)23-19-16-6-7-21(8-10-22-11-9-21)18(16)24-20(25-19)31-15-4-2-14(3-5-15)28(29)30/h2-5,12,22H,6-11H2,1H3,(H2,23,24,25,26,27)
InChIKeyLBDSCUFCZZBQPQ-UHFFFAOYSA-N
MW437.53 g/mol
LogP3.88
Rot. Bonds5

About N-(5-methyl-1H-pyrazol-3-yl)-2-(4-nitrophenyl)sulfanylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,4'-piperidine]-4-amine

N-(5-methyl-1H-pyrazol-3-yl)-2-(4-nitrophenyl)sulfanylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,4'-piperidine]-4-amine (PubChem CID 122635297) has the molecular formula C21H23N7O2S and a molecular weight of 437.53 g/mol. Its IUPAC name is N-(5-methyl-1H-pyrazol-3-yl)-2-(4-nitrophenyl)sulfanylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,4'-piperidine]-4-amine.

Molecular Properties

Compound NameN-(5-methyl-1H-pyrazol-3-yl)-2-(4-nitrophenyl)sulfanylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,4'-piperidine]-4-amine
PubChem CID122635297
Molecular FormulaC21H23N7O2S
Molecular Weight437.53 g/mol
Exact Mass437.16
IUPAC NameN-(5-methyl-1H-pyrazol-3-yl)-2-(4-nitrophenyl)sulfanylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,4'-piperidine]-4-amine
SMILESCc1cc(Nc2nc(Sc3ccc([N+](=O)[O-])cc3)nc3c2CCC32CCNCC2)n[nH]1
InChIInChI=1S/C21H23N7O2S/c1-13-12-17(27-26-13)23-19-16-6-7-21(8-10-22-11-9-21)18(16)24-20(25-19)31-15-4-2-14(3-5-15)28(29)30/h2-5,12,22H,6-11H2,1H3,(H2,23,24,25,26,27)
InChIKeyLBDSCUFCZZBQPQ-UHFFFAOYSA-N
XLogP3.88
TPSA121.66 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.53
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1'-[2-(dimethylamino)ethyl]-N-(5-methyl-1H-pyrazol-3-yl)-2-(4-nitrophenyl)sulfanylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,4'-piperidine]-4-amine
CID 122635341
N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-7-nitroquinazolin-2-yl]sulfanylphenyl]acetamide
CID 10137836
6-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-2-(4-nitrophenyl)sulfanylpyrimidin-4-amine
CID 122635304
N-[4-[4,5-dimethyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
CID 134363249
N-[4-[4-(4-hydroxy-4-methylpiperidin-1-yl)-5-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide
CID 122635404
4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-(4-nitrophenyl)phthalazin-1-one
CID 21106495
N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(piperidin-4-ylamino)pyrimidin-2-yl]sulfanylphenyl]propanamide
CID 10411569
methyl 4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]sulfanylbenzoate
CID 10222050
4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]sulfanylbenzaldehyde
CID 88927768
N-[4-[4-chloro-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
CID 24747174
2-(4-aminophenyl)sulfanyl-6-chloro-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine
CID 87510293
5-amino-2-[4-(cyclopropanecarbonylamino)phenyl]sulfanyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]-N-phenylpyrimidine-4-carboxamide
CID 11511681

Frequently Asked Questions

What is the IUPAC name of N-(5-methyl-1H-pyrazol-3-yl)-2-(4-nitrophenyl)sulfanylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,4'-piperidine]-4-amine?
The IUPAC name of N-(5-methyl-1H-pyrazol-3-yl)-2-(4-nitrophenyl)sulfanylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,4'-piperidine]-4-amine (CID 122635297) is N-(5-methyl-1H-pyrazol-3-yl)-2-(4-nitrophenyl)sulfanylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,4'-piperidine]-4-amine.
What is the SMILES notation for N-(5-methyl-1H-pyrazol-3-yl)-2-(4-nitrophenyl)sulfanylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,4'-piperidine]-4-amine?
The canonical SMILES for N-(5-methyl-1H-pyrazol-3-yl)-2-(4-nitrophenyl)sulfanylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,4'-piperidine]-4-amine is Cc1cc(Nc2nc(Sc3ccc([N+](=O)[O-])cc3)nc3c2CCC32CCNCC2)n[nH]1.
What is the InChIKey of N-(5-methyl-1H-pyrazol-3-yl)-2-(4-nitrophenyl)sulfanylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,4'-piperidine]-4-amine?
The InChIKey is LBDSCUFCZZBQPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N7O2S/c1-13-12-17(27-26-13)23-19-16-6-7-21(8-10-22-11-9-21)18(16)24-20(25-19)31-15-4-2-14(3-5-15)28(29)30/h2-5,12,22H,6-11H2,1H3,(H2,23,24,25,26,27).
What are the key properties of N-(5-methyl-1H-pyrazol-3-yl)-2-(4-nitrophenyl)sulfanylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,4'-piperidine]-4-amine?
N-(5-methyl-1H-pyrazol-3-yl)-2-(4-nitrophenyl)sulfanylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,4'-piperidine]-4-amine has a molecular weight of 437.53 g/mol, XLogP of 3.88, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-methyl-1H-pyrazol-3-yl)-2-(4-nitrophenyl)sulfanylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,4'-piperidine]-4-amine is sourced from PubChem (CID 122635297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).