5-chloro-4-N-[(3R)-4-(1,1-dioxothiolan-3-yl)-4-azaspiro[2.4]heptan-2-yl]-2-N-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine

C18H24ClN7O2S — CID 163761644

IUPAC5-chloro-4-N-[(3R)-4-(1,1-dioxothiolan-3-yl)-4-azaspiro[2.4]heptan-2-yl]-2-N-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine
SMILESCn1cc(Nc2ncc(Cl)c(NC3C[C@]34CCCN4C3CCS(=O)(=O)C3)n2)cn1
InChIInChI=1S/C18H24ClN7O2S/c1-25-10-12(8-21-25)22-17-20-9-14(19)16(24-17)23-15-7-18(15)4-2-5-26(18)13-3-6-29(27,28)11-13/h8-10,13,15H,2-7,11H2,1H3,(H2,20,22,23,24)/t13?,15?,18-/m1/s1
InChIKeyLYRADKLXGMLKCB-LEHRNKBSSA-N
MW437.96 g/mol
LogP1.81
Rot. Bonds5

About 5-chloro-4-N-[(3R)-4-(1,1-dioxothiolan-3-yl)-4-azaspiro[2.4]heptan-2-yl]-2-N-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine

5-chloro-4-N-[(3R)-4-(1,1-dioxothiolan-3-yl)-4-azaspiro[2.4]heptan-2-yl]-2-N-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine (PubChem CID 163761644) has the molecular formula C18H24ClN7O2S and a molecular weight of 437.96 g/mol. Its IUPAC name is 5-chloro-4-N-[(3R)-4-(1,1-dioxothiolan-3-yl)-4-azaspiro[2.4]heptan-2-yl]-2-N-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-chloro-4-N-[(3R)-4-(1,1-dioxothiolan-3-yl)-4-azaspiro[2.4]heptan-2-yl]-2-N-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine
PubChem CID163761644
Molecular FormulaC18H24ClN7O2S
Molecular Weight437.96 g/mol
Exact Mass437.14
IUPAC Name5-chloro-4-N-[(3R)-4-(1,1-dioxothiolan-3-yl)-4-azaspiro[2.4]heptan-2-yl]-2-N-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine
SMILESCn1cc(Nc2ncc(Cl)c(NC3C[C@]34CCCN4C3CCS(=O)(=O)C3)n2)cn1
InChIInChI=1S/C18H24ClN7O2S/c1-25-10-12(8-21-25)22-17-20-9-14(19)16(24-17)23-15-7-18(15)4-2-5-26(18)13-3-6-29(27,28)11-13/h8-10,13,15H,2-7,11H2,1H3,(H2,20,22,23,24)/t13?,15?,18-/m1/s1
InChIKeyLYRADKLXGMLKCB-LEHRNKBSSA-N
XLogP1.81
TPSA105.04 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.96
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 5-chloro-4-N-[(3R)-4-(1,1-dioxothiolan-3-yl)-4-azaspiro[2.4]heptan-2-yl]-2-N-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine with MolForge

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Related Compounds

1-[4-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-2-azaspiro[4.4]nonan-2-yl]propan-1-one
CID 118411017
1-[(3R,6S)-3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]pyrrolidin-2-one
CID 126688691
N-[(3S,6R)-3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]pyrrolidine-1-sulfonamide
CID 126688664
tert-butyl 8-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-2-azaspiro[4.5]decane-2-carboxylate
CID 118390043
1-[3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-3-methylimidazolidin-2-one
CID 126705673
3-[9-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-3-azaspiro[5.51]heptapentacontan-3-yl]-3-oxopropanenitrile
CID 118394418
5-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-sulfonamide
CID 145273489
4-N-(2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl)-5-chloro-2-N-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine
CID 118390103
(1R,2S,3R,4S)-3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]heptane-2-carboxamide
CID 68782417
N-[(3R,6S)-3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-3-fluoro-2-methylpropane-1-sulfonamide
CID 126688634
5-chloro-2-N-(1-methylpyrazol-4-yl)-4-N-[(3S,6R)-3-(propan-2-ylsulfonylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]pyrimidine-2,4-diamine
CID 159910835
5-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-N-cyclopropyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-sulfonamide
CID 126665351

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-N-[(3R)-4-(1,1-dioxothiolan-3-yl)-4-azaspiro[2.4]heptan-2-yl]-2-N-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine?
The IUPAC name of 5-chloro-4-N-[(3R)-4-(1,1-dioxothiolan-3-yl)-4-azaspiro[2.4]heptan-2-yl]-2-N-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine (CID 163761644) is 5-chloro-4-N-[(3R)-4-(1,1-dioxothiolan-3-yl)-4-azaspiro[2.4]heptan-2-yl]-2-N-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-chloro-4-N-[(3R)-4-(1,1-dioxothiolan-3-yl)-4-azaspiro[2.4]heptan-2-yl]-2-N-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-chloro-4-N-[(3R)-4-(1,1-dioxothiolan-3-yl)-4-azaspiro[2.4]heptan-2-yl]-2-N-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine is Cn1cc(Nc2ncc(Cl)c(NC3C[C@]34CCCN4C3CCS(=O)(=O)C3)n2)cn1.
What is the InChIKey of 5-chloro-4-N-[(3R)-4-(1,1-dioxothiolan-3-yl)-4-azaspiro[2.4]heptan-2-yl]-2-N-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine?
The InChIKey is LYRADKLXGMLKCB-LEHRNKBSSA-N. The full InChI is InChI=1S/C18H24ClN7O2S/c1-25-10-12(8-21-25)22-17-20-9-14(19)16(24-17)23-15-7-18(15)4-2-5-26(18)13-3-6-29(27,28)11-13/h8-10,13,15H,2-7,11H2,1H3,(H2,20,22,23,24)/t13?,15?,18-/m1/s1.
What are the key properties of 5-chloro-4-N-[(3R)-4-(1,1-dioxothiolan-3-yl)-4-azaspiro[2.4]heptan-2-yl]-2-N-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine?
5-chloro-4-N-[(3R)-4-(1,1-dioxothiolan-3-yl)-4-azaspiro[2.4]heptan-2-yl]-2-N-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine has a molecular weight of 437.96 g/mol, XLogP of 1.81, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-N-[(3R)-4-(1,1-dioxothiolan-3-yl)-4-azaspiro[2.4]heptan-2-yl]-2-N-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 163761644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).