(3S,4S)-1-(2-amino-6-morpholin-4-ylpyrimidin-4-yl)-4-piperidin-1-ylpyrrolidin-3-ol

C17H28N6O2 — CID 50965609

IUPAC(3S,4S)-1-(2-amino-6-morpholin-4-ylpyrimidin-4-yl)-4-piperidin-1-ylpyrrolidin-3-ol
SMILESNc1nc(N2CCOCC2)cc(N2C[C@H](O)[C@@H](N3CCCCC3)C2)n1
InChIInChI=1S/C17H28N6O2/c18-17-19-15(22-6-8-25-9-7-22)10-16(20-17)23-11-13(14(24)12-23)21-4-2-1-3-5-21/h10,13-14,24H,1-9,11-12H2,(H2,18,19,20)/t13-,14-/m0/s1
InChIKeyKVWPLGGORHESGB-KBPBESRZSA-N
MW348.45 g/mol
LogP-0.07
Rot. Bonds3

About (3S,4S)-1-(2-amino-6-morpholin-4-ylpyrimidin-4-yl)-4-piperidin-1-ylpyrrolidin-3-ol

(3S,4S)-1-(2-amino-6-morpholin-4-ylpyrimidin-4-yl)-4-piperidin-1-ylpyrrolidin-3-ol (PubChem CID 50965609) has the molecular formula C17H28N6O2 and a molecular weight of 348.45 g/mol. Its IUPAC name is (3S,4S)-1-(2-amino-6-morpholin-4-ylpyrimidin-4-yl)-4-piperidin-1-ylpyrrolidin-3-ol.

Molecular Properties

Compound Name(3S,4S)-1-(2-amino-6-morpholin-4-ylpyrimidin-4-yl)-4-piperidin-1-ylpyrrolidin-3-ol
PubChem CID50965609
Molecular FormulaC17H28N6O2
Molecular Weight348.45 g/mol
Exact Mass348.23
IUPAC Name(3S,4S)-1-(2-amino-6-morpholin-4-ylpyrimidin-4-yl)-4-piperidin-1-ylpyrrolidin-3-ol
SMILESNc1nc(N2CCOCC2)cc(N2C[C@H](O)[C@@H](N3CCCCC3)C2)n1
InChIInChI=1S/C17H28N6O2/c18-17-19-15(22-6-8-25-9-7-22)10-16(20-17)23-11-13(14(24)12-23)21-4-2-1-3-5-21/h10,13-14,24H,1-9,11-12H2,(H2,18,19,20)/t13-,14-/m0/s1
InChIKeyKVWPLGGORHESGB-KBPBESRZSA-N
XLogP-0.07
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 5-0.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(2-amino-6-morpholin-4-ylpyrimidin-4-yl)-4-piperidin-1-ylpyrrolidin-3-ol?
The IUPAC name of (3S,4S)-1-(2-amino-6-morpholin-4-ylpyrimidin-4-yl)-4-piperidin-1-ylpyrrolidin-3-ol (CID 50965609) is (3S,4S)-1-(2-amino-6-morpholin-4-ylpyrimidin-4-yl)-4-piperidin-1-ylpyrrolidin-3-ol.
What is the SMILES notation for (3S,4S)-1-(2-amino-6-morpholin-4-ylpyrimidin-4-yl)-4-piperidin-1-ylpyrrolidin-3-ol?
The canonical SMILES for (3S,4S)-1-(2-amino-6-morpholin-4-ylpyrimidin-4-yl)-4-piperidin-1-ylpyrrolidin-3-ol is Nc1nc(N2CCOCC2)cc(N2C[C@H](O)[C@@H](N3CCCCC3)C2)n1.
What is the InChIKey of (3S,4S)-1-(2-amino-6-morpholin-4-ylpyrimidin-4-yl)-4-piperidin-1-ylpyrrolidin-3-ol?
The InChIKey is KVWPLGGORHESGB-KBPBESRZSA-N. The full InChI is InChI=1S/C17H28N6O2/c18-17-19-15(22-6-8-25-9-7-22)10-16(20-17)23-11-13(14(24)12-23)21-4-2-1-3-5-21/h10,13-14,24H,1-9,11-12H2,(H2,18,19,20)/t13-,14-/m0/s1.
What are the key properties of (3S,4S)-1-(2-amino-6-morpholin-4-ylpyrimidin-4-yl)-4-piperidin-1-ylpyrrolidin-3-ol?
(3S,4S)-1-(2-amino-6-morpholin-4-ylpyrimidin-4-yl)-4-piperidin-1-ylpyrrolidin-3-ol has a molecular weight of 348.45 g/mol, XLogP of -0.07, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(2-amino-6-morpholin-4-ylpyrimidin-4-yl)-4-piperidin-1-ylpyrrolidin-3-ol is sourced from PubChem (CID 50965609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).