2-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-methylamino]-8-azaspiro[4.5]decan-3-ol

C18H26ClN7O — CID 118173813

IUPAC2-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-methylamino]-8-azaspiro[4.5]decan-3-ol
SMILESCc1cc(Nc2nc(N(C)C3CC4(CCNCC4)CC3O)ncc2Cl)n[nH]1
InChIInChI=1S/C18H26ClN7O/c1-11-7-15(25-24-11)22-16-12(19)10-21-17(23-16)26(2)13-8-18(9-14(13)27)3-5-20-6-4-18/h7,10,13-14,20,27H,3-6,8-9H2,1-2H3,(H2,21,22,23,24,25)
InChIKeyPRBSBAYDBFPZDX-UHFFFAOYSA-N
MW391.91 g/mol
LogP2.23
Rot. Bonds4

About 2-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-methylamino]-8-azaspiro[4.5]decan-3-ol

2-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-methylamino]-8-azaspiro[4.5]decan-3-ol (PubChem CID 118173813) has the molecular formula C18H26ClN7O and a molecular weight of 391.91 g/mol. Its IUPAC name is 2-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-methylamino]-8-azaspiro[4.5]decan-3-ol.

Molecular Properties

Compound Name2-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-methylamino]-8-azaspiro[4.5]decan-3-ol
PubChem CID118173813
Molecular FormulaC18H26ClN7O
Molecular Weight391.91 g/mol
Exact Mass391.19
IUPAC Name2-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-methylamino]-8-azaspiro[4.5]decan-3-ol
SMILESCc1cc(Nc2nc(N(C)C3CC4(CCNCC4)CC3O)ncc2Cl)n[nH]1
InChIInChI=1S/C18H26ClN7O/c1-11-7-15(25-24-11)22-16-12(19)10-21-17(23-16)26(2)13-8-18(9-14(13)27)3-5-20-6-4-18/h7,10,13-14,20,27H,3-6,8-9H2,1-2H3,(H2,21,22,23,24,25)
InChIKeyPRBSBAYDBFPZDX-UHFFFAOYSA-N
XLogP2.23
TPSA101.99 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.91
LogP ≤ 52.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-methylamino]-8-azaspiro[4.5]decan-3-ol?
The IUPAC name of 2-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-methylamino]-8-azaspiro[4.5]decan-3-ol (CID 118173813) is 2-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-methylamino]-8-azaspiro[4.5]decan-3-ol.
What is the SMILES notation for 2-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-methylamino]-8-azaspiro[4.5]decan-3-ol?
The canonical SMILES for 2-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-methylamino]-8-azaspiro[4.5]decan-3-ol is Cc1cc(Nc2nc(N(C)C3CC4(CCNCC4)CC3O)ncc2Cl)n[nH]1.
What is the InChIKey of 2-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-methylamino]-8-azaspiro[4.5]decan-3-ol?
The InChIKey is PRBSBAYDBFPZDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26ClN7O/c1-11-7-15(25-24-11)22-16-12(19)10-21-17(23-16)26(2)13-8-18(9-14(13)27)3-5-20-6-4-18/h7,10,13-14,20,27H,3-6,8-9H2,1-2H3,(H2,21,22,23,24,25).
What are the key properties of 2-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-methylamino]-8-azaspiro[4.5]decan-3-ol?
2-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-methylamino]-8-azaspiro[4.5]decan-3-ol has a molecular weight of 391.91 g/mol, XLogP of 2.23, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-methylamino]-8-azaspiro[4.5]decan-3-ol is sourced from PubChem (CID 118173813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).