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

C16H21N5OS — CID 97461801

IUPACN-[[(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
SMILESc1cnc(NC[C@H]2OC[C@H]3CN(Cc4nccs4)CC[C@H]32)nc1
InChIInChI=1S/C16H21N5OS/c1-3-18-16(19-4-1)20-8-14-13-2-6-21(9-12(13)11-22-14)10-15-17-5-7-23-15/h1,3-5,7,12-14H,2,6,8-11H2,(H,18,19,20)/t12-,13-,14-/m1/s1
InChIKeyQYSILOFAWUNHAW-MGPQQGTHSA-N
MW331.44 g/mol
LogP1.88
Rot. Bonds5

About 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

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 (PubChem CID 97461801) has the molecular formula C16H21N5OS and a molecular weight of 331.44 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[[(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
PubChem CID97461801
Molecular FormulaC16H21N5OS
Molecular Weight331.44 g/mol
Exact Mass331.15
IUPAC NameN-[[(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
SMILESc1cnc(NC[C@H]2OC[C@H]3CN(Cc4nccs4)CC[C@H]32)nc1
InChIInChI=1S/C16H21N5OS/c1-3-18-16(19-4-1)20-8-14-13-2-6-21(9-12(13)11-22-14)10-15-17-5-7-23-15/h1,3-5,7,12-14H,2,6,8-11H2,(H,18,19,20)/t12-,13-,14-/m1/s1
InChIKeyQYSILOFAWUNHAW-MGPQQGTHSA-N
XLogP1.88
TPSA63.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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-[[(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]cyclopropanecarboxamide
CID 131697543
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-(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-[[(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-[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
N-[[(3S,3aR,7aR)-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]cyclopropanecarboxamide;2,2,2-trifluoroacetic acid
CID 171673262
2-[[(3R)-3-(1-pyrimidin-2-ylpiperidin-4-yl)pyrrolidin-1-yl]methyl]-1,3-thiazole
CID 42194400
[(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
(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
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,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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1cnc(NC[C@H]2OC[C@H]3CN(Cc4nccs4)CC[C@H]32)nc1.
What is the InChIKey of 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?
The InChIKey is QYSILOFAWUNHAW-MGPQQGTHSA-N. The full InChI is InChI=1S/C16H21N5OS/c1-3-18-16(19-4-1)20-8-14-13-2-6-21(9-12(13)11-22-14)10-15-17-5-7-23-15/h1,3-5,7,12-14H,2,6,8-11H2,(H,18,19,20)/t12-,13-,14-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 331.44 g/mol, XLogP of 1.88, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 97461801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).