N-[(3S,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-2-pyridin-2-ylpyrimidine-5-carboxamide

C16H16N4O4 — CID 156586766

IUPACN-[(3S,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-2-pyridin-2-ylpyrimidine-5-carboxamide
SMILESO=C(N[C@H]1CO[C@H]2[C@@H]1OC[C@H]2O)c1cnc(-c2ccccn2)nc1
InChIInChI=1S/C16H16N4O4/c21-12-8-24-13-11(7-23-14(12)13)20-16(22)9-5-18-15(19-6-9)10-3-1-2-4-17-10/h1-6,11-14,21H,7-8H2,(H,20,22)/t11-,12+,13+,14+/m0/s1
InChIKeyPTAOTYBOELMJAF-REWJHTLYSA-N
MW328.33 g/mol
LogP-0.20
Rot. Bonds3

About N-[(3S,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-2-pyridin-2-ylpyrimidine-5-carboxamide

N-[(3S,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-2-pyridin-2-ylpyrimidine-5-carboxamide (PubChem CID 156586766) has the molecular formula C16H16N4O4 and a molecular weight of 328.33 g/mol. Its IUPAC name is N-[(3S,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-2-pyridin-2-ylpyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[(3S,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-2-pyridin-2-ylpyrimidine-5-carboxamide
PubChem CID156586766
Molecular FormulaC16H16N4O4
Molecular Weight328.33 g/mol
Exact Mass328.12
IUPAC NameN-[(3S,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-2-pyridin-2-ylpyrimidine-5-carboxamide
SMILESO=C(N[C@H]1CO[C@H]2[C@@H]1OC[C@H]2O)c1cnc(-c2ccccn2)nc1
InChIInChI=1S/C16H16N4O4/c21-12-8-24-13-11(7-23-14(12)13)20-16(22)9-5-18-15(19-6-9)10-3-1-2-4-17-10/h1-6,11-14,21H,7-8H2,(H,20,22)/t11-,12+,13+,14+/m0/s1
InChIKeyPTAOTYBOELMJAF-REWJHTLYSA-N
XLogP-0.20
TPSA106.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.33
LogP ≤ 5-0.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[(3S,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-2-pyridin-2-ylpyrimidine-5-carboxamide with MolForge

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Related Compounds

2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]-N-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide
CID 117849571
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CID 171557313
N-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-4-[[6-(trifluoromethyl)-2-pyridinyl]amino]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methyl]-2-phenylpyrimidine-5-carboxamide
CID 176953128
1,4:3,6-dianhydro-2-deoxy-2-{[(3-fluoro-7-methylimidazo[1,2-a]pyridin-2-yl)carbonyl]amino}-D-mannitol
CID 155918078
1,4:3,6-dianhydro-2-deoxy-2-{[(3-fluoro-6-methylimidazo[1,2-a]pyridin-2-yl)carbonyl]amino}-D-glucitol
CID 156584883
(2S,3S,4R,5R)-2-(hydroxymethyl)-5-[(pyridin-2-ylmethylamino)methyl]-4-(4-pyrimidin-2-ylpiperazin-1-yl)oxolan-3-ol
CID 28961599
2-ethyl-N-(pyridin-2-ylmethyl)-N-(tetrahydrofuran-2-ylmethyl)pyrimidine-5-carboxamide
CID 50966412
N-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(pyrimidin-4-ylmethylamino)ethyl]oxan-3-yl]pyridine-3-carboxamide
CID 53382632
N-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(pyrimidin-4-ylmethylamino)ethyl]oxan-3-yl]pyridine-3-carboxamide
CID 54641830
N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(pyrimidin-4-ylmethylamino)ethyl]oxan-3-yl]pyridine-3-carboxamide
CID 54641831
N-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(pyrimidin-4-ylmethylamino)ethyl]oxan-3-yl]pyridine-3-carboxamide
CID 54641832
N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(pyrimidin-4-ylmethylamino)ethyl]oxan-3-yl]pyridine-3-carboxamide
CID 54641833

Frequently Asked Questions

What is the IUPAC name of N-[(3S,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-2-pyridin-2-ylpyrimidine-5-carboxamide?
The IUPAC name of N-[(3S,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-2-pyridin-2-ylpyrimidine-5-carboxamide (CID 156586766) is N-[(3S,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-2-pyridin-2-ylpyrimidine-5-carboxamide.
What is the SMILES notation for N-[(3S,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-2-pyridin-2-ylpyrimidine-5-carboxamide?
The canonical SMILES for N-[(3S,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-2-pyridin-2-ylpyrimidine-5-carboxamide is O=C(N[C@H]1CO[C@H]2[C@@H]1OC[C@H]2O)c1cnc(-c2ccccn2)nc1.
What is the InChIKey of N-[(3S,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-2-pyridin-2-ylpyrimidine-5-carboxamide?
The InChIKey is PTAOTYBOELMJAF-REWJHTLYSA-N. The full InChI is InChI=1S/C16H16N4O4/c21-12-8-24-13-11(7-23-14(12)13)20-16(22)9-5-18-15(19-6-9)10-3-1-2-4-17-10/h1-6,11-14,21H,7-8H2,(H,20,22)/t11-,12+,13+,14+/m0/s1.
What are the key properties of N-[(3S,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-2-pyridin-2-ylpyrimidine-5-carboxamide?
N-[(3S,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-2-pyridin-2-ylpyrimidine-5-carboxamide has a molecular weight of 328.33 g/mol, XLogP of -0.20, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-2-pyridin-2-ylpyrimidine-5-carboxamide is sourced from PubChem (CID 156586766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).