(3aR,5R,7aR)-1-pyrimidin-2-yl-N-(2-pyrrolidin-1-ylethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide

C18H27N5O2 — CID 155902797

IUPAC(3aR,5R,7aR)-1-pyrimidin-2-yl-N-(2-pyrrolidin-1-ylethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide
SMILESO=C(NCCN1CCCC1)[C@H]1CC[C@@H]2[C@@H](CCN2c2ncccn2)O1
InChIInChI=1S/C18H27N5O2/c24-17(19-9-13-22-10-1-2-11-22)16-5-4-14-15(25-16)6-12-23(14)18-20-7-3-8-21-18/h3,7-8,14-16H,1-2,4-6,9-13H2,(H,19,24)/t14-,15-,16-/m1/s1
InChIKeyGXAYNZRYGZFSGW-BZUAXINKSA-N
MW345.45 g/mol
LogP0.81
Rot. Bonds5

About (3aR,5R,7aR)-1-pyrimidin-2-yl-N-(2-pyrrolidin-1-ylethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide

(3aR,5R,7aR)-1-pyrimidin-2-yl-N-(2-pyrrolidin-1-ylethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide (PubChem CID 155902797) has the molecular formula C18H27N5O2 and a molecular weight of 345.45 g/mol. Its IUPAC name is (3aR,5R,7aR)-1-pyrimidin-2-yl-N-(2-pyrrolidin-1-ylethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide.

Molecular Properties

Compound Name(3aR,5R,7aR)-1-pyrimidin-2-yl-N-(2-pyrrolidin-1-ylethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide
PubChem CID155902797
Molecular FormulaC18H27N5O2
Molecular Weight345.45 g/mol
Exact Mass345.22
IUPAC Name(3aR,5R,7aR)-1-pyrimidin-2-yl-N-(2-pyrrolidin-1-ylethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide
SMILESO=C(NCCN1CCCC1)[C@H]1CC[C@@H]2[C@@H](CCN2c2ncccn2)O1
InChIInChI=1S/C18H27N5O2/c24-17(19-9-13-22-10-1-2-11-22)16-5-4-14-15(25-16)6-12-23(14)18-20-7-3-8-21-18/h3,7-8,14-16H,1-2,4-6,9-13H2,(H,19,24)/t14-,15-,16-/m1/s1
InChIKeyGXAYNZRYGZFSGW-BZUAXINKSA-N
XLogP0.81
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.45
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3aR,5R,7aR)-1-pyrimidin-2-yl-N-(2-pyrrolidin-1-ylethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

(3aR,5R,7aR)-N-(1-methylpiperidin-4-yl)-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide
CID 97364953
[(3aR,5S,7aR)-1-pyrimidin-4-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-(oxazinan-2-yl)methanone
CID 97387774
[(3aR,5S,7aR)-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-(1,2-oxazolidin-2-yl)methanone
CID 97408219
2-[[(3aS,5R,7aS)-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]methoxy]-1-pyrrolidin-1-ylethanone
CID 97460606
(3aR,5S,7aR)-1-(5-fluoropyrimidin-2-yl)-N-(2-methoxyethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide
CID 97461421
[(3aR,5S,7aR)-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-(4-methylpiperazin-1-yl)methanone
CID 97461427
(3aR,5R,7aR)-1-(5-fluoropyrimidin-2-yl)-N-(2-methoxyethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide
CID 97461708
(3aR,5R,7aR)-N-methyl-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide
CID 97461723
(3aR,5R,7aR)-N-cyclopentyl-1-(5-fluoropyrimidin-2-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide
CID 97461728
[(3aR,5R,7aR)-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-(oxazinan-2-yl)methanone
CID 97461764
(3aR,5R,7aR)-N-cyclopropyl-1-(5-fluoropyrimidin-2-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide
CID 98777612
2-[[(3aS,7aS)-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]methoxy]-1-pyrrolidin-1-ylethanone
CID 127021119

Frequently Asked Questions

What is the IUPAC name of (3aR,5R,7aR)-1-pyrimidin-2-yl-N-(2-pyrrolidin-1-ylethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide?
The IUPAC name of (3aR,5R,7aR)-1-pyrimidin-2-yl-N-(2-pyrrolidin-1-ylethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide (CID 155902797) is (3aR,5R,7aR)-1-pyrimidin-2-yl-N-(2-pyrrolidin-1-ylethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide.
What is the SMILES notation for (3aR,5R,7aR)-1-pyrimidin-2-yl-N-(2-pyrrolidin-1-ylethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide?
The canonical SMILES for (3aR,5R,7aR)-1-pyrimidin-2-yl-N-(2-pyrrolidin-1-ylethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide is O=C(NCCN1CCCC1)[C@H]1CC[C@@H]2[C@@H](CCN2c2ncccn2)O1.
What is the InChIKey of (3aR,5R,7aR)-1-pyrimidin-2-yl-N-(2-pyrrolidin-1-ylethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide?
The InChIKey is GXAYNZRYGZFSGW-BZUAXINKSA-N. The full InChI is InChI=1S/C18H27N5O2/c24-17(19-9-13-22-10-1-2-11-22)16-5-4-14-15(25-16)6-12-23(14)18-20-7-3-8-21-18/h3,7-8,14-16H,1-2,4-6,9-13H2,(H,19,24)/t14-,15-,16-/m1/s1.
What are the key properties of (3aR,5R,7aR)-1-pyrimidin-2-yl-N-(2-pyrrolidin-1-ylethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide?
(3aR,5R,7aR)-1-pyrimidin-2-yl-N-(2-pyrrolidin-1-ylethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide has a molecular weight of 345.45 g/mol, XLogP of 0.81, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,7aR)-1-pyrimidin-2-yl-N-(2-pyrrolidin-1-ylethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide is sourced from PubChem (CID 155902797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).