(3R)-1-[[1-[2-[4-(2-hydroxyethoxy)-3,5-dimethylanilino]pyrimidin-4-yl]-4-methylpyrrol-3-yl]methyl]pyrrolidin-3-ol

C24H31N5O3 — CID 122192148

IUPAC(3R)-1-[[1-[2-[4-(2-hydroxyethoxy)-3,5-dimethylanilino]pyrimidin-4-yl]-4-methylpyrrol-3-yl]methyl]pyrrolidin-3-ol
SMILESCc1cn(-c2ccnc(Nc3cc(C)c(OCCO)c(C)c3)n2)cc1CN1CC[C@@H](O)C1
InChIInChI=1S/C24H31N5O3/c1-16-10-20(11-17(2)23(16)32-9-8-30)26-24-25-6-4-22(27-24)29-12-18(3)19(14-29)13-28-7-5-21(31)15-28/h4,6,10-12,14,21,30-31H,5,7-9,13,15H2,1-3H3,(H,25,26,27)/t21-/m1/s1
InChIKeyUQRBPKDDLLIVLG-OAQYLSRUSA-N
MW437.54 g/mol
LogP2.87
Rot. Bonds8

About (3R)-1-[[1-[2-[4-(2-hydroxyethoxy)-3,5-dimethylanilino]pyrimidin-4-yl]-4-methylpyrrol-3-yl]methyl]pyrrolidin-3-ol

(3R)-1-[[1-[2-[4-(2-hydroxyethoxy)-3,5-dimethylanilino]pyrimidin-4-yl]-4-methylpyrrol-3-yl]methyl]pyrrolidin-3-ol (PubChem CID 122192148) has the molecular formula C24H31N5O3 and a molecular weight of 437.54 g/mol. Its IUPAC name is (3R)-1-[[1-[2-[4-(2-hydroxyethoxy)-3,5-dimethylanilino]pyrimidin-4-yl]-4-methylpyrrol-3-yl]methyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3R)-1-[[1-[2-[4-(2-hydroxyethoxy)-3,5-dimethylanilino]pyrimidin-4-yl]-4-methylpyrrol-3-yl]methyl]pyrrolidin-3-ol
PubChem CID122192148
Molecular FormulaC24H31N5O3
Molecular Weight437.54 g/mol
Exact Mass437.24
IUPAC Name(3R)-1-[[1-[2-[4-(2-hydroxyethoxy)-3,5-dimethylanilino]pyrimidin-4-yl]-4-methylpyrrol-3-yl]methyl]pyrrolidin-3-ol
SMILESCc1cn(-c2ccnc(Nc3cc(C)c(OCCO)c(C)c3)n2)cc1CN1CC[C@@H](O)C1
InChIInChI=1S/C24H31N5O3/c1-16-10-20(11-17(2)23(16)32-9-8-30)26-24-25-6-4-22(27-24)29-12-18(3)19(14-29)13-28-7-5-21(31)15-28/h4,6,10-12,14,21,30-31H,5,7-9,13,15H2,1-3H3,(H,25,26,27)/t21-/m1/s1
InChIKeyUQRBPKDDLLIVLG-OAQYLSRUSA-N
XLogP2.87
TPSA95.67 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[[1-[2-[4-(2-hydroxyethoxy)-3,5-dimethylanilino]pyrimidin-4-yl]-4-methylpyrrol-3-yl]methyl]pyrrolidin-3-ol?
The IUPAC name of (3R)-1-[[1-[2-[4-(2-hydroxyethoxy)-3,5-dimethylanilino]pyrimidin-4-yl]-4-methylpyrrol-3-yl]methyl]pyrrolidin-3-ol (CID 122192148) is (3R)-1-[[1-[2-[4-(2-hydroxyethoxy)-3,5-dimethylanilino]pyrimidin-4-yl]-4-methylpyrrol-3-yl]methyl]pyrrolidin-3-ol.
What is the SMILES notation for (3R)-1-[[1-[2-[4-(2-hydroxyethoxy)-3,5-dimethylanilino]pyrimidin-4-yl]-4-methylpyrrol-3-yl]methyl]pyrrolidin-3-ol?
The canonical SMILES for (3R)-1-[[1-[2-[4-(2-hydroxyethoxy)-3,5-dimethylanilino]pyrimidin-4-yl]-4-methylpyrrol-3-yl]methyl]pyrrolidin-3-ol is Cc1cn(-c2ccnc(Nc3cc(C)c(OCCO)c(C)c3)n2)cc1CN1CC[C@@H](O)C1.
What is the InChIKey of (3R)-1-[[1-[2-[4-(2-hydroxyethoxy)-3,5-dimethylanilino]pyrimidin-4-yl]-4-methylpyrrol-3-yl]methyl]pyrrolidin-3-ol?
The InChIKey is UQRBPKDDLLIVLG-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H31N5O3/c1-16-10-20(11-17(2)23(16)32-9-8-30)26-24-25-6-4-22(27-24)29-12-18(3)19(14-29)13-28-7-5-21(31)15-28/h4,6,10-12,14,21,30-31H,5,7-9,13,15H2,1-3H3,(H,25,26,27)/t21-/m1/s1.
What are the key properties of (3R)-1-[[1-[2-[4-(2-hydroxyethoxy)-3,5-dimethylanilino]pyrimidin-4-yl]-4-methylpyrrol-3-yl]methyl]pyrrolidin-3-ol?
(3R)-1-[[1-[2-[4-(2-hydroxyethoxy)-3,5-dimethylanilino]pyrimidin-4-yl]-4-methylpyrrol-3-yl]methyl]pyrrolidin-3-ol has a molecular weight of 437.54 g/mol, XLogP of 2.87, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[[1-[2-[4-(2-hydroxyethoxy)-3,5-dimethylanilino]pyrimidin-4-yl]-4-methylpyrrol-3-yl]methyl]pyrrolidin-3-ol is sourced from PubChem (CID 122192148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).