(2S)-1-[[(6R)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methylamino]-3-[(1R)-1-phenylethoxy]propan-2-ol

C19H28N4O2 — CID 136696918

IUPAC(2S)-1-[[(6R)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methylamino]-3-[(1R)-1-phenylethoxy]propan-2-ol
SMILESCc1cc2n(n1)C[C@H](CNC[C@H](O)CO[C@H](C)c1ccccc1)CN2
InChIInChI=1S/C19H28N4O2/c1-14-8-19-21-10-16(12-23(19)22-14)9-20-11-18(24)13-25-15(2)17-6-4-3-5-7-17/h3-8,15-16,18,20-21,24H,9-13H2,1-2H3/t15-,16-,18+/m1/s1
InChIKeyYVMHKCCLAPZDNQ-NUJGCVRESA-N
MW344.46 g/mol
LogP1.96
Rot. Bonds8

About (2S)-1-[[(6R)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methylamino]-3-[(1R)-1-phenylethoxy]propan-2-ol

(2S)-1-[[(6R)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methylamino]-3-[(1R)-1-phenylethoxy]propan-2-ol (PubChem CID 136696918) has the molecular formula C19H28N4O2 and a molecular weight of 344.46 g/mol. Its IUPAC name is (2S)-1-[[(6R)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methylamino]-3-[(1R)-1-phenylethoxy]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[[(6R)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methylamino]-3-[(1R)-1-phenylethoxy]propan-2-ol
PubChem CID136696918
Molecular FormulaC19H28N4O2
Molecular Weight344.46 g/mol
Exact Mass344.22
IUPAC Name(2S)-1-[[(6R)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methylamino]-3-[(1R)-1-phenylethoxy]propan-2-ol
SMILESCc1cc2n(n1)C[C@H](CNC[C@H](O)CO[C@H](C)c1ccccc1)CN2
InChIInChI=1S/C19H28N4O2/c1-14-8-19-21-10-16(12-23(19)22-14)9-20-11-18(24)13-25-15(2)17-6-4-3-5-7-17/h3-8,15-16,18,20-21,24H,9-13H2,1-2H3/t15-,16-,18+/m1/s1
InChIKeyYVMHKCCLAPZDNQ-NUJGCVRESA-N
XLogP1.96
TPSA71.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S)-1-[[(6R)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methylamino]-3-[(1R)-1-phenylethoxy]propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[(6R)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methylamino]-3-[(1R)-1-phenylethoxy]propan-2-ol?
The IUPAC name of (2S)-1-[[(6R)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methylamino]-3-[(1R)-1-phenylethoxy]propan-2-ol (CID 136696918) is (2S)-1-[[(6R)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methylamino]-3-[(1R)-1-phenylethoxy]propan-2-ol.
What is the SMILES notation for (2S)-1-[[(6R)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methylamino]-3-[(1R)-1-phenylethoxy]propan-2-ol?
The canonical SMILES for (2S)-1-[[(6R)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methylamino]-3-[(1R)-1-phenylethoxy]propan-2-ol is Cc1cc2n(n1)C[C@H](CNC[C@H](O)CO[C@H](C)c1ccccc1)CN2.
What is the InChIKey of (2S)-1-[[(6R)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methylamino]-3-[(1R)-1-phenylethoxy]propan-2-ol?
The InChIKey is YVMHKCCLAPZDNQ-NUJGCVRESA-N. The full InChI is InChI=1S/C19H28N4O2/c1-14-8-19-21-10-16(12-23(19)22-14)9-20-11-18(24)13-25-15(2)17-6-4-3-5-7-17/h3-8,15-16,18,20-21,24H,9-13H2,1-2H3/t15-,16-,18+/m1/s1.
What are the key properties of (2S)-1-[[(6R)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methylamino]-3-[(1R)-1-phenylethoxy]propan-2-ol?
(2S)-1-[[(6R)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methylamino]-3-[(1R)-1-phenylethoxy]propan-2-ol has a molecular weight of 344.46 g/mol, XLogP of 1.96, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[(6R)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methylamino]-3-[(1R)-1-phenylethoxy]propan-2-ol is sourced from PubChem (CID 136696918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).