1-[[1-[2-[3,5-dimethyl-4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]-3-methylpyrazol-4-yl]methyl]azetidin-3-ol

C26H35N7O2 — CID 122192151

IUPAC1-[[1-[2-[3,5-dimethyl-4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]-3-methylpyrazol-4-yl]methyl]azetidin-3-ol
SMILESCc1cc(Nc2nccc(-n3cc(CN4CC(O)C4)c(C)n3)n2)cc(C)c1OCCN1CCCC1
InChIInChI=1S/C26H35N7O2/c1-18-12-22(13-19(2)25(18)35-11-10-31-8-4-5-9-31)28-26-27-7-6-24(29-26)33-15-21(20(3)30-33)14-32-16-23(34)17-32/h6-7,12-13,15,23,34H,4-5,8-11,14,16-17H2,1-3H3,(H,27,28,29)
InChIKeyMCLBKQCQKXRZQK-UHFFFAOYSA-N
MW477.61 g/mol
LogP2.98
Rot. Bonds9

About 1-[[1-[2-[3,5-dimethyl-4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]-3-methylpyrazol-4-yl]methyl]azetidin-3-ol

1-[[1-[2-[3,5-dimethyl-4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]-3-methylpyrazol-4-yl]methyl]azetidin-3-ol (PubChem CID 122192151) has the molecular formula C26H35N7O2 and a molecular weight of 477.61 g/mol. Its IUPAC name is 1-[[1-[2-[3,5-dimethyl-4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]-3-methylpyrazol-4-yl]methyl]azetidin-3-ol.

Molecular Properties

Compound Name1-[[1-[2-[3,5-dimethyl-4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]-3-methylpyrazol-4-yl]methyl]azetidin-3-ol
PubChem CID122192151
Molecular FormulaC26H35N7O2
Molecular Weight477.61 g/mol
Exact Mass477.29
IUPAC Name1-[[1-[2-[3,5-dimethyl-4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]-3-methylpyrazol-4-yl]methyl]azetidin-3-ol
SMILESCc1cc(Nc2nccc(-n3cc(CN4CC(O)C4)c(C)n3)n2)cc(C)c1OCCN1CCCC1
InChIInChI=1S/C26H35N7O2/c1-18-12-22(13-19(2)25(18)35-11-10-31-8-4-5-9-31)28-26-27-7-6-24(29-26)33-15-21(20(3)30-33)14-32-16-23(34)17-32/h6-7,12-13,15,23,34H,4-5,8-11,14,16-17H2,1-3H3,(H,27,28,29)
InChIKeyMCLBKQCQKXRZQK-UHFFFAOYSA-N
XLogP2.98
TPSA91.57 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.61
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-[2-[3,5-dimethyl-4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]-3-methylpyrazol-4-yl]methyl]azetidin-3-ol?
The IUPAC name of 1-[[1-[2-[3,5-dimethyl-4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]-3-methylpyrazol-4-yl]methyl]azetidin-3-ol (CID 122192151) is 1-[[1-[2-[3,5-dimethyl-4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]-3-methylpyrazol-4-yl]methyl]azetidin-3-ol.
What is the SMILES notation for 1-[[1-[2-[3,5-dimethyl-4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]-3-methylpyrazol-4-yl]methyl]azetidin-3-ol?
The canonical SMILES for 1-[[1-[2-[3,5-dimethyl-4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]-3-methylpyrazol-4-yl]methyl]azetidin-3-ol is Cc1cc(Nc2nccc(-n3cc(CN4CC(O)C4)c(C)n3)n2)cc(C)c1OCCN1CCCC1.
What is the InChIKey of 1-[[1-[2-[3,5-dimethyl-4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]-3-methylpyrazol-4-yl]methyl]azetidin-3-ol?
The InChIKey is MCLBKQCQKXRZQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N7O2/c1-18-12-22(13-19(2)25(18)35-11-10-31-8-4-5-9-31)28-26-27-7-6-24(29-26)33-15-21(20(3)30-33)14-32-16-23(34)17-32/h6-7,12-13,15,23,34H,4-5,8-11,14,16-17H2,1-3H3,(H,27,28,29).
What are the key properties of 1-[[1-[2-[3,5-dimethyl-4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]-3-methylpyrazol-4-yl]methyl]azetidin-3-ol?
1-[[1-[2-[3,5-dimethyl-4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]-3-methylpyrazol-4-yl]methyl]azetidin-3-ol has a molecular weight of 477.61 g/mol, XLogP of 2.98, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-[2-[3,5-dimethyl-4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]-3-methylpyrazol-4-yl]methyl]azetidin-3-ol is sourced from PubChem (CID 122192151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).