[(3S,4R)-1-(2-cyclopropyl-6-methylpyrimidin-4-yl)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanol

C17H23N5O — CID 100663734

IUPAC[(3S,4R)-1-(2-cyclopropyl-6-methylpyrimidin-4-yl)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanol
SMILESCc1cc(N2C[C@@H](CO)[C@H](c3cnn(C)c3)C2)nc(C2CC2)n1
InChIInChI=1S/C17H23N5O/c1-11-5-16(20-17(19-11)12-3-4-12)22-8-14(10-23)15(9-22)13-6-18-21(2)7-13/h5-7,12,14-15,23H,3-4,8-10H2,1-2H3/t14-,15-/m0/s1
InChIKeyNSGQRGMFRMLOOZ-GJZGRUSLSA-N
MW313.41 g/mol
LogP1.61
Rot. Bonds4

About [(3S,4R)-1-(2-cyclopropyl-6-methylpyrimidin-4-yl)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanol

[(3S,4R)-1-(2-cyclopropyl-6-methylpyrimidin-4-yl)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanol (PubChem CID 100663734) has the molecular formula C17H23N5O and a molecular weight of 313.41 g/mol. Its IUPAC name is [(3S,4R)-1-(2-cyclopropyl-6-methylpyrimidin-4-yl)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanol.

Molecular Properties

Compound Name[(3S,4R)-1-(2-cyclopropyl-6-methylpyrimidin-4-yl)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanol
PubChem CID100663734
Molecular FormulaC17H23N5O
Molecular Weight313.41 g/mol
Exact Mass313.19
IUPAC Name[(3S,4R)-1-(2-cyclopropyl-6-methylpyrimidin-4-yl)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanol
SMILESCc1cc(N2C[C@@H](CO)[C@H](c3cnn(C)c3)C2)nc(C2CC2)n1
InChIInChI=1S/C17H23N5O/c1-11-5-16(20-17(19-11)12-3-4-12)22-8-14(10-23)15(9-22)13-6-18-21(2)7-13/h5-7,12,14-15,23H,3-4,8-10H2,1-2H3/t14-,15-/m0/s1
InChIKeyNSGQRGMFRMLOOZ-GJZGRUSLSA-N
XLogP1.61
TPSA67.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.41
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-1-(2-cyclopropyl-6-methylpyrimidin-4-yl)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanol?
The IUPAC name of [(3S,4R)-1-(2-cyclopropyl-6-methylpyrimidin-4-yl)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanol (CID 100663734) is [(3S,4R)-1-(2-cyclopropyl-6-methylpyrimidin-4-yl)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanol.
What is the SMILES notation for [(3S,4R)-1-(2-cyclopropyl-6-methylpyrimidin-4-yl)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanol?
The canonical SMILES for [(3S,4R)-1-(2-cyclopropyl-6-methylpyrimidin-4-yl)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanol is Cc1cc(N2C[C@@H](CO)[C@H](c3cnn(C)c3)C2)nc(C2CC2)n1.
What is the InChIKey of [(3S,4R)-1-(2-cyclopropyl-6-methylpyrimidin-4-yl)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanol?
The InChIKey is NSGQRGMFRMLOOZ-GJZGRUSLSA-N. The full InChI is InChI=1S/C17H23N5O/c1-11-5-16(20-17(19-11)12-3-4-12)22-8-14(10-23)15(9-22)13-6-18-21(2)7-13/h5-7,12,14-15,23H,3-4,8-10H2,1-2H3/t14-,15-/m0/s1.
What are the key properties of [(3S,4R)-1-(2-cyclopropyl-6-methylpyrimidin-4-yl)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanol?
[(3S,4R)-1-(2-cyclopropyl-6-methylpyrimidin-4-yl)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanol has a molecular weight of 313.41 g/mol, XLogP of 1.61, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-1-(2-cyclopropyl-6-methylpyrimidin-4-yl)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanol is sourced from PubChem (CID 100663734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).