1-[[(3R,4R)-4-(hydroxymethyl)-1-[[2-(propan-2-ylamino)pyrimidin-5-yl]methyl]pyrrolidin-3-yl]methyl]piperidin-4-ol

C19H33N5O2 — CID 72848374

IUPAC1-[[(3R,4R)-4-(hydroxymethyl)-1-[[2-(propan-2-ylamino)pyrimidin-5-yl]methyl]pyrrolidin-3-yl]methyl]piperidin-4-ol
SMILESCC(C)Nc1ncc(CN2C[C@@H](CN3CCC(O)CC3)[C@@H](CO)C2)cn1
InChIInChI=1S/C19H33N5O2/c1-14(2)22-19-20-7-15(8-21-19)9-24-11-16(17(12-24)13-25)10-23-5-3-18(26)4-6-23/h7-8,14,16-18,25-26H,3-6,9-13H2,1-2H3,(H,20,21,22)/t16-,17-/m1/s1
InChIKeyFWMHWADKDWKNSR-IAGOWNOFSA-N
MW363.51 g/mol
LogP0.79
Rot. Bonds7

About 1-[[(3R,4R)-4-(hydroxymethyl)-1-[[2-(propan-2-ylamino)pyrimidin-5-yl]methyl]pyrrolidin-3-yl]methyl]piperidin-4-ol

1-[[(3R,4R)-4-(hydroxymethyl)-1-[[2-(propan-2-ylamino)pyrimidin-5-yl]methyl]pyrrolidin-3-yl]methyl]piperidin-4-ol (PubChem CID 72848374) has the molecular formula C19H33N5O2 and a molecular weight of 363.51 g/mol. Its IUPAC name is 1-[[(3R,4R)-4-(hydroxymethyl)-1-[[2-(propan-2-ylamino)pyrimidin-5-yl]methyl]pyrrolidin-3-yl]methyl]piperidin-4-ol.

Molecular Properties

Compound Name1-[[(3R,4R)-4-(hydroxymethyl)-1-[[2-(propan-2-ylamino)pyrimidin-5-yl]methyl]pyrrolidin-3-yl]methyl]piperidin-4-ol
PubChem CID72848374
Molecular FormulaC19H33N5O2
Molecular Weight363.51 g/mol
Exact Mass363.26
IUPAC Name1-[[(3R,4R)-4-(hydroxymethyl)-1-[[2-(propan-2-ylamino)pyrimidin-5-yl]methyl]pyrrolidin-3-yl]methyl]piperidin-4-ol
SMILESCC(C)Nc1ncc(CN2C[C@@H](CN3CCC(O)CC3)[C@@H](CO)C2)cn1
InChIInChI=1S/C19H33N5O2/c1-14(2)22-19-20-7-15(8-21-19)9-24-11-16(17(12-24)13-25)10-23-5-3-18(26)4-6-23/h7-8,14,16-18,25-26H,3-6,9-13H2,1-2H3,(H,20,21,22)/t16-,17-/m1/s1
InChIKeyFWMHWADKDWKNSR-IAGOWNOFSA-N
XLogP0.79
TPSA84.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.51
LogP ≤ 50.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[[(3R,4R)-4-(hydroxymethyl)-1-[[2-(propan-2-ylamino)pyrimidin-5-yl]methyl]pyrrolidin-3-yl]methyl]piperidin-4-ol?
The IUPAC name of 1-[[(3R,4R)-4-(hydroxymethyl)-1-[[2-(propan-2-ylamino)pyrimidin-5-yl]methyl]pyrrolidin-3-yl]methyl]piperidin-4-ol (CID 72848374) is 1-[[(3R,4R)-4-(hydroxymethyl)-1-[[2-(propan-2-ylamino)pyrimidin-5-yl]methyl]pyrrolidin-3-yl]methyl]piperidin-4-ol.
What is the SMILES notation for 1-[[(3R,4R)-4-(hydroxymethyl)-1-[[2-(propan-2-ylamino)pyrimidin-5-yl]methyl]pyrrolidin-3-yl]methyl]piperidin-4-ol?
The canonical SMILES for 1-[[(3R,4R)-4-(hydroxymethyl)-1-[[2-(propan-2-ylamino)pyrimidin-5-yl]methyl]pyrrolidin-3-yl]methyl]piperidin-4-ol is CC(C)Nc1ncc(CN2C[C@@H](CN3CCC(O)CC3)[C@@H](CO)C2)cn1.
What is the InChIKey of 1-[[(3R,4R)-4-(hydroxymethyl)-1-[[2-(propan-2-ylamino)pyrimidin-5-yl]methyl]pyrrolidin-3-yl]methyl]piperidin-4-ol?
The InChIKey is FWMHWADKDWKNSR-IAGOWNOFSA-N. The full InChI is InChI=1S/C19H33N5O2/c1-14(2)22-19-20-7-15(8-21-19)9-24-11-16(17(12-24)13-25)10-23-5-3-18(26)4-6-23/h7-8,14,16-18,25-26H,3-6,9-13H2,1-2H3,(H,20,21,22)/t16-,17-/m1/s1.
What are the key properties of 1-[[(3R,4R)-4-(hydroxymethyl)-1-[[2-(propan-2-ylamino)pyrimidin-5-yl]methyl]pyrrolidin-3-yl]methyl]piperidin-4-ol?
1-[[(3R,4R)-4-(hydroxymethyl)-1-[[2-(propan-2-ylamino)pyrimidin-5-yl]methyl]pyrrolidin-3-yl]methyl]piperidin-4-ol has a molecular weight of 363.51 g/mol, XLogP of 0.79, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3R,4R)-4-(hydroxymethyl)-1-[[2-(propan-2-ylamino)pyrimidin-5-yl]methyl]pyrrolidin-3-yl]methyl]piperidin-4-ol is sourced from PubChem (CID 72848374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).