[1-[[(3R,4R)-1-[[2-(ethylamino)pyrimidin-5-yl]methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]methyl]piperidin-4-yl]methanol

C19H33N5O2 — CID 72837174

IUPAC[1-[[(3R,4R)-1-[[2-(ethylamino)pyrimidin-5-yl]methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]methyl]piperidin-4-yl]methanol
SMILESCCNc1ncc(CN2C[C@@H](CN3CCC(CO)CC3)[C@@H](CO)C2)cn1
InChIInChI=1S/C19H33N5O2/c1-2-20-19-21-7-16(8-22-19)9-24-11-17(18(12-24)14-26)10-23-5-3-15(13-25)4-6-23/h7-8,15,17-18,25-26H,2-6,9-14H2,1H3,(H,20,21,22)/t17-,18-/m1/s1
InChIKeyMJQQUTFNBZKHLB-QZTJIDSGSA-N
MW363.51 g/mol
LogP0.65
Rot. Bonds8

About [1-[[(3R,4R)-1-[[2-(ethylamino)pyrimidin-5-yl]methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]methyl]piperidin-4-yl]methanol

[1-[[(3R,4R)-1-[[2-(ethylamino)pyrimidin-5-yl]methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]methyl]piperidin-4-yl]methanol (PubChem CID 72837174) has the molecular formula C19H33N5O2 and a molecular weight of 363.51 g/mol. Its IUPAC name is [1-[[(3R,4R)-1-[[2-(ethylamino)pyrimidin-5-yl]methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]methyl]piperidin-4-yl]methanol.

Molecular Properties

Compound Name[1-[[(3R,4R)-1-[[2-(ethylamino)pyrimidin-5-yl]methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]methyl]piperidin-4-yl]methanol
PubChem CID72837174
Molecular FormulaC19H33N5O2
Molecular Weight363.51 g/mol
Exact Mass363.26
IUPAC Name[1-[[(3R,4R)-1-[[2-(ethylamino)pyrimidin-5-yl]methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]methyl]piperidin-4-yl]methanol
SMILESCCNc1ncc(CN2C[C@@H](CN3CCC(CO)CC3)[C@@H](CO)C2)cn1
InChIInChI=1S/C19H33N5O2/c1-2-20-19-21-7-16(8-22-19)9-24-11-17(18(12-24)14-26)10-23-5-3-15(13-25)4-6-23/h7-8,15,17-18,25-26H,2-6,9-14H2,1H3,(H,20,21,22)/t17-,18-/m1/s1
InChIKeyMJQQUTFNBZKHLB-QZTJIDSGSA-N
XLogP0.65
TPSA84.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.51
LogP ≤ 50.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [1-[[(3R,4R)-1-[[2-(ethylamino)pyrimidin-5-yl]methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]methyl]piperidin-4-yl]methanol?
The IUPAC name of [1-[[(3R,4R)-1-[[2-(ethylamino)pyrimidin-5-yl]methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]methyl]piperidin-4-yl]methanol (CID 72837174) is [1-[[(3R,4R)-1-[[2-(ethylamino)pyrimidin-5-yl]methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]methyl]piperidin-4-yl]methanol.
What is the SMILES notation for [1-[[(3R,4R)-1-[[2-(ethylamino)pyrimidin-5-yl]methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]methyl]piperidin-4-yl]methanol?
The canonical SMILES for [1-[[(3R,4R)-1-[[2-(ethylamino)pyrimidin-5-yl]methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]methyl]piperidin-4-yl]methanol is CCNc1ncc(CN2C[C@@H](CN3CCC(CO)CC3)[C@@H](CO)C2)cn1.
What is the InChIKey of [1-[[(3R,4R)-1-[[2-(ethylamino)pyrimidin-5-yl]methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]methyl]piperidin-4-yl]methanol?
The InChIKey is MJQQUTFNBZKHLB-QZTJIDSGSA-N. The full InChI is InChI=1S/C19H33N5O2/c1-2-20-19-21-7-16(8-22-19)9-24-11-17(18(12-24)14-26)10-23-5-3-15(13-25)4-6-23/h7-8,15,17-18,25-26H,2-6,9-14H2,1H3,(H,20,21,22)/t17-,18-/m1/s1.
What are the key properties of [1-[[(3R,4R)-1-[[2-(ethylamino)pyrimidin-5-yl]methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]methyl]piperidin-4-yl]methanol?
[1-[[(3R,4R)-1-[[2-(ethylamino)pyrimidin-5-yl]methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]methyl]piperidin-4-yl]methanol has a molecular weight of 363.51 g/mol, XLogP of 0.65, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[(3R,4R)-1-[[2-(ethylamino)pyrimidin-5-yl]methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]methyl]piperidin-4-yl]methanol is sourced from PubChem (CID 72837174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).