5-[[(3aR,6R,7aS)-3a-methoxy-6-pyridin-2-yloxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]methyl]pyrimidin-2-amine

C19H25N5O2 — CID 118785595

IUPAC5-[[(3aR,6R,7aS)-3a-methoxy-6-pyridin-2-yloxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]methyl]pyrimidin-2-amine
SMILESCO[C@@]12CC[C@@H](Oc3ccccn3)C[C@@H]1N(Cc1cnc(N)nc1)CC2
InChIInChI=1S/C19H25N5O2/c1-25-19-6-5-15(26-17-4-2-3-8-21-17)10-16(19)24(9-7-19)13-14-11-22-18(20)23-12-14/h2-4,8,11-12,15-16H,5-7,9-10,13H2,1H3,(H2,20,22,23)/t15-,16+,19-/m1/s1
InChIKeyLVFCLZAQNSIJNB-JTDSTZFVSA-N
MW355.44 g/mol
LogP2.04
Rot. Bonds5

About 5-[[(3aR,6R,7aS)-3a-methoxy-6-pyridin-2-yloxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]methyl]pyrimidin-2-amine

5-[[(3aR,6R,7aS)-3a-methoxy-6-pyridin-2-yloxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]methyl]pyrimidin-2-amine (PubChem CID 118785595) has the molecular formula C19H25N5O2 and a molecular weight of 355.44 g/mol. Its IUPAC name is 5-[[(3aR,6R,7aS)-3a-methoxy-6-pyridin-2-yloxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]methyl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-[[(3aR,6R,7aS)-3a-methoxy-6-pyridin-2-yloxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]methyl]pyrimidin-2-amine
PubChem CID118785595
Molecular FormulaC19H25N5O2
Molecular Weight355.44 g/mol
Exact Mass355.20
IUPAC Name5-[[(3aR,6R,7aS)-3a-methoxy-6-pyridin-2-yloxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]methyl]pyrimidin-2-amine
SMILESCO[C@@]12CC[C@@H](Oc3ccccn3)C[C@@H]1N(Cc1cnc(N)nc1)CC2
InChIInChI=1S/C19H25N5O2/c1-25-19-6-5-15(26-17-4-2-3-8-21-17)10-16(19)24(9-7-19)13-14-11-22-18(20)23-12-14/h2-4,8,11-12,15-16H,5-7,9-10,13H2,1H3,(H2,20,22,23)/t15-,16+,19-/m1/s1
InChIKeyLVFCLZAQNSIJNB-JTDSTZFVSA-N
XLogP2.04
TPSA86.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-[[(3aR,6R,7aS)-3a-methoxy-6-pyridin-2-yloxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]methyl]pyrimidin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[(3aR,6R,7aS)-3a-methoxy-6-pyridin-2-yloxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]methyl]pyrimidin-2-amine?
The IUPAC name of 5-[[(3aR,6R,7aS)-3a-methoxy-6-pyridin-2-yloxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]methyl]pyrimidin-2-amine (CID 118785595) is 5-[[(3aR,6R,7aS)-3a-methoxy-6-pyridin-2-yloxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]methyl]pyrimidin-2-amine.
What is the SMILES notation for 5-[[(3aR,6R,7aS)-3a-methoxy-6-pyridin-2-yloxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]methyl]pyrimidin-2-amine?
The canonical SMILES for 5-[[(3aR,6R,7aS)-3a-methoxy-6-pyridin-2-yloxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]methyl]pyrimidin-2-amine is CO[C@@]12CC[C@@H](Oc3ccccn3)C[C@@H]1N(Cc1cnc(N)nc1)CC2.
What is the InChIKey of 5-[[(3aR,6R,7aS)-3a-methoxy-6-pyridin-2-yloxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]methyl]pyrimidin-2-amine?
The InChIKey is LVFCLZAQNSIJNB-JTDSTZFVSA-N. The full InChI is InChI=1S/C19H25N5O2/c1-25-19-6-5-15(26-17-4-2-3-8-21-17)10-16(19)24(9-7-19)13-14-11-22-18(20)23-12-14/h2-4,8,11-12,15-16H,5-7,9-10,13H2,1H3,(H2,20,22,23)/t15-,16+,19-/m1/s1.
What are the key properties of 5-[[(3aR,6R,7aS)-3a-methoxy-6-pyridin-2-yloxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]methyl]pyrimidin-2-amine?
5-[[(3aR,6R,7aS)-3a-methoxy-6-pyridin-2-yloxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]methyl]pyrimidin-2-amine has a molecular weight of 355.44 g/mol, XLogP of 2.04, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(3aR,6R,7aS)-3a-methoxy-6-pyridin-2-yloxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]methyl]pyrimidin-2-amine is sourced from PubChem (CID 118785595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).