N-[2-[(1R,3aS,7aS)-1-[(pyrimidin-2-ylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-2-oxoethyl]acetamide

C16H23N5O3 — CID 97461824

IUPACN-[2-[(1R,3aS,7aS)-1-[(pyrimidin-2-ylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-2-oxoethyl]acetamide
SMILESCC(=O)NCC(=O)N1CC[C@H]2[C@H](CO[C@H]2CNc2ncccn2)C1
InChIInChI=1S/C16H23N5O3/c1-11(22)19-8-15(23)21-6-3-13-12(9-21)10-24-14(13)7-20-16-17-4-2-5-18-16/h2,4-5,12-14H,3,6-10H2,1H3,(H,19,22)(H,17,18,20)/t12-,13-,14-/m0/s1
InChIKeyFGMTXGTWSJTHRR-IHRRRGAJSA-N
MW333.39 g/mol
LogP-0.11
Rot. Bonds5

About N-[2-[(1R,3aS,7aS)-1-[(pyrimidin-2-ylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-2-oxoethyl]acetamide

N-[2-[(1R,3aS,7aS)-1-[(pyrimidin-2-ylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-2-oxoethyl]acetamide (PubChem CID 97461824) has the molecular formula C16H23N5O3 and a molecular weight of 333.39 g/mol. Its IUPAC name is N-[2-[(1R,3aS,7aS)-1-[(pyrimidin-2-ylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-2-oxoethyl]acetamide.

Molecular Properties

Compound NameN-[2-[(1R,3aS,7aS)-1-[(pyrimidin-2-ylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-2-oxoethyl]acetamide
PubChem CID97461824
Molecular FormulaC16H23N5O3
Molecular Weight333.39 g/mol
Exact Mass333.18
IUPAC NameN-[2-[(1R,3aS,7aS)-1-[(pyrimidin-2-ylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-2-oxoethyl]acetamide
SMILESCC(=O)NCC(=O)N1CC[C@H]2[C@H](CO[C@H]2CNc2ncccn2)C1
InChIInChI=1S/C16H23N5O3/c1-11(22)19-8-15(23)21-6-3-13-12(9-21)10-24-14(13)7-20-16-17-4-2-5-18-16/h2,4-5,12-14H,3,6-10H2,1H3,(H,19,22)(H,17,18,20)/t12-,13-,14-/m0/s1
InChIKeyFGMTXGTWSJTHRR-IHRRRGAJSA-N
XLogP-0.11
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 5-0.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[2-[(1R,3aS,7aS)-1-[(pyrimidin-2-ylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-2-oxoethyl]acetamide with MolForge

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Related Compounds

[(1R,3aR,7aR)-1-[(pyrimidin-2-ylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-(5-methylfuran-2-yl)methanone
CID 97459906
1-[(1S,3aR,7aR)-1-[(pyrimidin-2-ylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-2-cyclopropylethanone;2,2,2-trifluoroacetic acid
CID 155834230
(1S,3aS,7aS)-N-cyclopropyl-1-[(pyrimidin-2-ylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine-5-carboxamide;2,2,2-trifluoroacetic acid
CID 155837056
[(1S,3aR,7aR)-1-[(pyrimidin-2-ylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-pyridin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid)
CID 155839751
N-[[(1R,3aR,7aR)-5-(5-ethylpyrimidin-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]pyrimidin-2-amine
CID 97459894
N-[[(1S,3aR,7aR)-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]pyrimidin-2-amine
CID 97461801
N-[[(1R,3aR,7aR)-5-[(5-methylfuran-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
CID 155828205
N-[[(1R,3aR,7aR)-5-(6-methoxypyrimidin-4-yl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]pyrimidin-2-amine
CID 97459895
N-[[(1S,3aR,7aR)-5-(thiophen-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]pyrimidin-2-amine
CID 97461798
N-[[(1R,3aS,7aS)-5-(pyridazine-4-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]methanesulfonamide
CID 97365058
N-[[(3S,3aR,7aR)-5-(6-methoxypyrimidin-4-yl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]pyrimidin-2-amine
CID 97460049
N-[[(1R,3aR,7aR)-5-(thiophene-2-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]methanesulfonamide
CID 98777316

Frequently Asked Questions

What is the IUPAC name of N-[2-[(1R,3aS,7aS)-1-[(pyrimidin-2-ylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-2-oxoethyl]acetamide?
The IUPAC name of N-[2-[(1R,3aS,7aS)-1-[(pyrimidin-2-ylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-2-oxoethyl]acetamide (CID 97461824) is N-[2-[(1R,3aS,7aS)-1-[(pyrimidin-2-ylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-2-oxoethyl]acetamide.
What is the SMILES notation for N-[2-[(1R,3aS,7aS)-1-[(pyrimidin-2-ylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-2-oxoethyl]acetamide?
The canonical SMILES for N-[2-[(1R,3aS,7aS)-1-[(pyrimidin-2-ylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-2-oxoethyl]acetamide is CC(=O)NCC(=O)N1CC[C@H]2[C@H](CO[C@H]2CNc2ncccn2)C1.
What is the InChIKey of N-[2-[(1R,3aS,7aS)-1-[(pyrimidin-2-ylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-2-oxoethyl]acetamide?
The InChIKey is FGMTXGTWSJTHRR-IHRRRGAJSA-N. The full InChI is InChI=1S/C16H23N5O3/c1-11(22)19-8-15(23)21-6-3-13-12(9-21)10-24-14(13)7-20-16-17-4-2-5-18-16/h2,4-5,12-14H,3,6-10H2,1H3,(H,19,22)(H,17,18,20)/t12-,13-,14-/m0/s1.
What are the key properties of N-[2-[(1R,3aS,7aS)-1-[(pyrimidin-2-ylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-2-oxoethyl]acetamide?
N-[2-[(1R,3aS,7aS)-1-[(pyrimidin-2-ylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-2-oxoethyl]acetamide has a molecular weight of 333.39 g/mol, XLogP of -0.11, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(1R,3aS,7aS)-1-[(pyrimidin-2-ylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-2-oxoethyl]acetamide is sourced from PubChem (CID 97461824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).