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

C27H36N6O2 — CID 102515519

IUPAC1-[[1-[2-[3,5-dimethyl-4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]-4-methylpyrrol-3-yl]methyl]azetidin-3-ol
SMILESCc1cn(-c2ccnc(Nc3cc(C)c(OCCN4CCCC4)c(C)c3)n2)cc1CN1CC(O)C1
InChIInChI=1S/C27H36N6O2/c1-19-12-23(13-20(2)26(19)35-11-10-31-8-4-5-9-31)29-27-28-7-6-25(30-27)33-14-21(3)22(16-33)15-32-17-24(34)18-32/h6-7,12-14,16,24,34H,4-5,8-11,15,17-18H2,1-3H3,(H,28,29,30)
InChIKeyCXYOUSONGUCKEF-UHFFFAOYSA-N
MW476.63 g/mol
LogP3.59
Rot. Bonds9

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

1-[[1-[2-[3,5-dimethyl-4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]-4-methylpyrrol-3-yl]methyl]azetidin-3-ol (PubChem CID 102515519) has the molecular formula C27H36N6O2 and a molecular weight of 476.63 g/mol. Its IUPAC name is 1-[[1-[2-[3,5-dimethyl-4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]-4-methylpyrrol-3-yl]methyl]azetidin-3-ol.

Molecular Properties

Compound Name1-[[1-[2-[3,5-dimethyl-4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]-4-methylpyrrol-3-yl]methyl]azetidin-3-ol
PubChem CID102515519
Molecular FormulaC27H36N6O2
Molecular Weight476.63 g/mol
Exact Mass476.29
IUPAC Name1-[[1-[2-[3,5-dimethyl-4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]-4-methylpyrrol-3-yl]methyl]azetidin-3-ol
SMILESCc1cn(-c2ccnc(Nc3cc(C)c(OCCN4CCCC4)c(C)c3)n2)cc1CN1CC(O)C1
InChIInChI=1S/C27H36N6O2/c1-19-12-23(13-20(2)26(19)35-11-10-31-8-4-5-9-31)29-27-28-7-6-25(30-27)33-14-21(3)22(16-33)15-32-17-24(34)18-32/h6-7,12-14,16,24,34H,4-5,8-11,15,17-18H2,1-3H3,(H,28,29,30)
InChIKeyCXYOUSONGUCKEF-UHFFFAOYSA-N
XLogP3.59
TPSA78.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.63
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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]-4-methylpyrrol-3-yl]methyl]azetidin-3-ol?
The IUPAC name of 1-[[1-[2-[3,5-dimethyl-4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]-4-methylpyrrol-3-yl]methyl]azetidin-3-ol (CID 102515519) is 1-[[1-[2-[3,5-dimethyl-4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]-4-methylpyrrol-3-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]-4-methylpyrrol-3-yl]methyl]azetidin-3-ol?
The canonical SMILES for 1-[[1-[2-[3,5-dimethyl-4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]-4-methylpyrrol-3-yl]methyl]azetidin-3-ol is Cc1cn(-c2ccnc(Nc3cc(C)c(OCCN4CCCC4)c(C)c3)n2)cc1CN1CC(O)C1.
What is the InChIKey of 1-[[1-[2-[3,5-dimethyl-4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]-4-methylpyrrol-3-yl]methyl]azetidin-3-ol?
The InChIKey is CXYOUSONGUCKEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N6O2/c1-19-12-23(13-20(2)26(19)35-11-10-31-8-4-5-9-31)29-27-28-7-6-25(30-27)33-14-21(3)22(16-33)15-32-17-24(34)18-32/h6-7,12-14,16,24,34H,4-5,8-11,15,17-18H2,1-3H3,(H,28,29,30).
What are the key properties of 1-[[1-[2-[3,5-dimethyl-4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]-4-methylpyrrol-3-yl]methyl]azetidin-3-ol?
1-[[1-[2-[3,5-dimethyl-4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]-4-methylpyrrol-3-yl]methyl]azetidin-3-ol has a molecular weight of 476.63 g/mol, XLogP of 3.59, 9 rotatable bonds, 2 hydrogen bond donors, and 8 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]-4-methylpyrrol-3-yl]methyl]azetidin-3-ol is sourced from PubChem (CID 102515519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).