(2S,3S)-1-(6-methoxypyrimidin-4-yl)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-ol

C14H19N5O2 — CID 97470638

IUPAC(2S,3S)-1-(6-methoxypyrimidin-4-yl)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-ol
SMILESCOc1cc(N2CC[C@H](O)[C@@H]2Cc2cnn(C)c2)ncn1
InChIInChI=1S/C14H19N5O2/c1-18-8-10(7-17-18)5-11-12(20)3-4-19(11)13-6-14(21-2)16-9-15-13/h6-9,11-12,20H,3-5H2,1-2H3/t11-,12-/m0/s1
InChIKeyHEECLTBIXZFSHX-RYUDHWBXSA-N
MW289.34 g/mol
LogP0.40
Rot. Bonds4

About (2S,3S)-1-(6-methoxypyrimidin-4-yl)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-ol

(2S,3S)-1-(6-methoxypyrimidin-4-yl)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-ol (PubChem CID 97470638) has the molecular formula C14H19N5O2 and a molecular weight of 289.34 g/mol. Its IUPAC name is (2S,3S)-1-(6-methoxypyrimidin-4-yl)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(2S,3S)-1-(6-methoxypyrimidin-4-yl)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-ol
PubChem CID97470638
Molecular FormulaC14H19N5O2
Molecular Weight289.34 g/mol
Exact Mass289.15
IUPAC Name(2S,3S)-1-(6-methoxypyrimidin-4-yl)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-ol
SMILESCOc1cc(N2CC[C@H](O)[C@@H]2Cc2cnn(C)c2)ncn1
InChIInChI=1S/C14H19N5O2/c1-18-8-10(7-17-18)5-11-12(20)3-4-19(11)13-6-14(21-2)16-9-15-13/h6-9,11-12,20H,3-5H2,1-2H3/t11-,12-/m0/s1
InChIKeyHEECLTBIXZFSHX-RYUDHWBXSA-N
XLogP0.40
TPSA76.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.34
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-1-(6-methoxypyrimidin-4-yl)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-ol?
The IUPAC name of (2S,3S)-1-(6-methoxypyrimidin-4-yl)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-ol (CID 97470638) is (2S,3S)-1-(6-methoxypyrimidin-4-yl)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-ol.
What is the SMILES notation for (2S,3S)-1-(6-methoxypyrimidin-4-yl)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-ol?
The canonical SMILES for (2S,3S)-1-(6-methoxypyrimidin-4-yl)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-ol is COc1cc(N2CC[C@H](O)[C@@H]2Cc2cnn(C)c2)ncn1.
What is the InChIKey of (2S,3S)-1-(6-methoxypyrimidin-4-yl)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-ol?
The InChIKey is HEECLTBIXZFSHX-RYUDHWBXSA-N. The full InChI is InChI=1S/C14H19N5O2/c1-18-8-10(7-17-18)5-11-12(20)3-4-19(11)13-6-14(21-2)16-9-15-13/h6-9,11-12,20H,3-5H2,1-2H3/t11-,12-/m0/s1.
What are the key properties of (2S,3S)-1-(6-methoxypyrimidin-4-yl)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-ol?
(2S,3S)-1-(6-methoxypyrimidin-4-yl)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-ol has a molecular weight of 289.34 g/mol, XLogP of 0.40, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-1-(6-methoxypyrimidin-4-yl)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-ol is sourced from PubChem (CID 97470638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).