N-[(3S)-1,1-dioxothiolan-3-yl]-4-[4-[2-(1H-indazol-5-yl)ethynyl]pyrimidin-2-yl]pyrimidin-2-amine

C21H17N7O2S — CID 162683343

IUPACN-[(3S)-1,1-dioxothiolan-3-yl]-4-[4-[2-(1H-indazol-5-yl)ethynyl]pyrimidin-2-yl]pyrimidin-2-amine
SMILESO=S1(=O)CC[C@H](Nc2nccc(-c3nccc(C#Cc4ccc5[nH]ncc5c4)n3)n2)C1
InChIInChI=1S/C21H17N7O2S/c29-31(30)10-7-17(13-31)26-21-23-9-6-19(27-21)20-22-8-5-16(25-20)3-1-14-2-4-18-15(11-14)12-24-28-18/h2,4-6,8-9,11-12,17H,7,10,13H2,(H,24,28)(H,23,26,27)/t17-/m0/s1
InChIKeyHBNJMVHOHOIWLB-KRWDZBQOSA-N
MW431.48 g/mol
LogP1.81
Rot. Bonds3

About N-[(3S)-1,1-dioxothiolan-3-yl]-4-[4-[2-(1H-indazol-5-yl)ethynyl]pyrimidin-2-yl]pyrimidin-2-amine

N-[(3S)-1,1-dioxothiolan-3-yl]-4-[4-[2-(1H-indazol-5-yl)ethynyl]pyrimidin-2-yl]pyrimidin-2-amine (PubChem CID 162683343) has the molecular formula C21H17N7O2S and a molecular weight of 431.48 g/mol. Its IUPAC name is N-[(3S)-1,1-dioxothiolan-3-yl]-4-[4-[2-(1H-indazol-5-yl)ethynyl]pyrimidin-2-yl]pyrimidin-2-amine.

Molecular Properties

Compound NameN-[(3S)-1,1-dioxothiolan-3-yl]-4-[4-[2-(1H-indazol-5-yl)ethynyl]pyrimidin-2-yl]pyrimidin-2-amine
PubChem CID162683343
Molecular FormulaC21H17N7O2S
Molecular Weight431.48 g/mol
Exact Mass431.12
IUPAC NameN-[(3S)-1,1-dioxothiolan-3-yl]-4-[4-[2-(1H-indazol-5-yl)ethynyl]pyrimidin-2-yl]pyrimidin-2-amine
SMILESO=S1(=O)CC[C@H](Nc2nccc(-c3nccc(C#Cc4ccc5[nH]ncc5c4)n3)n2)C1
InChIInChI=1S/C21H17N7O2S/c29-31(30)10-7-17(13-31)26-21-23-9-6-19(27-21)20-22-8-5-16(25-20)3-1-14-2-4-18-15(11-14)12-24-28-18/h2,4-6,8-9,11-12,17H,7,10,13H2,(H,24,28)(H,23,26,27)/t17-/m0/s1
InChIKeyHBNJMVHOHOIWLB-KRWDZBQOSA-N
XLogP1.81
TPSA126.41 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.48
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[(2,3-difluorophenyl)methyl]-4-[4-[2-(1H-indazol-5-yl)ethynyl]pyrimidin-2-yl]pyrimidin-2-amine
CID 162683473
5-[2-[2-[2-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]-1H-indazole
CID 155590025
5-[2-[2-[2-[4-(4-methylphenyl)piperazin-1-yl]pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]-1H-indazole
CID 155590077
N'-[2-[4-[4-[2-(1H-indazol-5-yl)ethynyl]pyrimidin-2-yl]pyrimidin-2-yl]-1,3-dihydroisoindol-5-yl]-N-methylethane-1,2-diamine
CID 155590126
5-[2-[2-[2-[5-(trifluoromethoxy)-1,3-dihydroisoindol-2-yl]pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]-1H-indazole
CID 163362533
tert-butyl 5-[2-[2-[2-[(3-hydroxycyclopentyl)amino]pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]indazole-1-carboxylate
CID 162683456
tert-butyl 5-[2-[2-[2-[[(1R,3R)-3-hydroxycyclopentyl]amino]pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]indazole-1-carboxylate
CID 169059764
(3S)-N-(1H-indazol-5-yl)-1,1-dioxothiolane-3-carboxamide
CID 97079601
4-N-cyclopentyl-2-N-(1,1-dioxothiolan-3-yl)-6-phenylpyrimidine-2,4-diamine
CID 112934370
2-(cycloheptylamino)-N-(1,1-dioxothiolan-3-yl)pyrimidine-4-carboxamide
CID 109309208
2-N-cyclopentyl-4-N-(1,1-dioxothiolan-3-yl)-6-phenylpyrimidine-2,4-diamine
CID 112934436
2-N-[(3R)-1,1-dioxothiolan-3-yl]-4-N-[(3R)-oxan-3-yl]pyrimidine-2,4-diamine
CID 129333489

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-4-[4-[2-(1H-indazol-5-yl)ethynyl]pyrimidin-2-yl]pyrimidin-2-amine?
The IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-4-[4-[2-(1H-indazol-5-yl)ethynyl]pyrimidin-2-yl]pyrimidin-2-amine (CID 162683343) is N-[(3S)-1,1-dioxothiolan-3-yl]-4-[4-[2-(1H-indazol-5-yl)ethynyl]pyrimidin-2-yl]pyrimidin-2-amine.
What is the SMILES notation for N-[(3S)-1,1-dioxothiolan-3-yl]-4-[4-[2-(1H-indazol-5-yl)ethynyl]pyrimidin-2-yl]pyrimidin-2-amine?
The canonical SMILES for N-[(3S)-1,1-dioxothiolan-3-yl]-4-[4-[2-(1H-indazol-5-yl)ethynyl]pyrimidin-2-yl]pyrimidin-2-amine is O=S1(=O)CC[C@H](Nc2nccc(-c3nccc(C#Cc4ccc5[nH]ncc5c4)n3)n2)C1.
What is the InChIKey of N-[(3S)-1,1-dioxothiolan-3-yl]-4-[4-[2-(1H-indazol-5-yl)ethynyl]pyrimidin-2-yl]pyrimidin-2-amine?
The InChIKey is HBNJMVHOHOIWLB-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H17N7O2S/c29-31(30)10-7-17(13-31)26-21-23-9-6-19(27-21)20-22-8-5-16(25-20)3-1-14-2-4-18-15(11-14)12-24-28-18/h2,4-6,8-9,11-12,17H,7,10,13H2,(H,24,28)(H,23,26,27)/t17-/m0/s1.
What are the key properties of N-[(3S)-1,1-dioxothiolan-3-yl]-4-[4-[2-(1H-indazol-5-yl)ethynyl]pyrimidin-2-yl]pyrimidin-2-amine?
N-[(3S)-1,1-dioxothiolan-3-yl]-4-[4-[2-(1H-indazol-5-yl)ethynyl]pyrimidin-2-yl]pyrimidin-2-amine has a molecular weight of 431.48 g/mol, XLogP of 1.81, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1,1-dioxothiolan-3-yl]-4-[4-[2-(1H-indazol-5-yl)ethynyl]pyrimidin-2-yl]pyrimidin-2-amine is sourced from PubChem (CID 162683343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).