[(3R,6S)-6-[(5-ethylpyrimidin-2-yl)amino]-1-(oxan-4-yl)azepan-3-yl]-pyrrolidin-1-ylmethanone

C22H35N5O2 — CID 171386468

IUPAC[(3R,6S)-6-[(5-ethylpyrimidin-2-yl)amino]-1-(oxan-4-yl)azepan-3-yl]-pyrrolidin-1-ylmethanone
SMILESCCc1cnc(N[C@H]2CC[C@@H](C(=O)N3CCCC3)CN(C3CCOCC3)C2)nc1
InChIInChI=1S/C22H35N5O2/c1-2-17-13-23-22(24-14-17)25-19-6-5-18(21(28)26-9-3-4-10-26)15-27(16-19)20-7-11-29-12-8-20/h13-14,18-20H,2-12,15-16H2,1H3,(H,23,24,25)/t18-,19+/m1/s1
InChIKeyLQIUNPTWWNPYLR-MOPGFXCFSA-N
MW401.56 g/mol
LogP2.33
Rot. Bonds5

About [(3R,6S)-6-[(5-ethylpyrimidin-2-yl)amino]-1-(oxan-4-yl)azepan-3-yl]-pyrrolidin-1-ylmethanone

[(3R,6S)-6-[(5-ethylpyrimidin-2-yl)amino]-1-(oxan-4-yl)azepan-3-yl]-pyrrolidin-1-ylmethanone (PubChem CID 171386468) has the molecular formula C22H35N5O2 and a molecular weight of 401.56 g/mol. Its IUPAC name is [(3R,6S)-6-[(5-ethylpyrimidin-2-yl)amino]-1-(oxan-4-yl)azepan-3-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[(3R,6S)-6-[(5-ethylpyrimidin-2-yl)amino]-1-(oxan-4-yl)azepan-3-yl]-pyrrolidin-1-ylmethanone
PubChem CID171386468
Molecular FormulaC22H35N5O2
Molecular Weight401.56 g/mol
Exact Mass401.28
IUPAC Name[(3R,6S)-6-[(5-ethylpyrimidin-2-yl)amino]-1-(oxan-4-yl)azepan-3-yl]-pyrrolidin-1-ylmethanone
SMILESCCc1cnc(N[C@H]2CC[C@@H](C(=O)N3CCCC3)CN(C3CCOCC3)C2)nc1
InChIInChI=1S/C22H35N5O2/c1-2-17-13-23-22(24-14-17)25-19-6-5-18(21(28)26-9-3-4-10-26)15-27(16-19)20-7-11-29-12-8-20/h13-14,18-20H,2-12,15-16H2,1H3,(H,23,24,25)/t18-,19+/m1/s1
InChIKeyLQIUNPTWWNPYLR-MOPGFXCFSA-N
XLogP2.33
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.56
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(3R,6S)-6-[(5-ethylpyrimidin-2-yl)amino]-1-(oxan-4-yl)azepan-3-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [(3R,6S)-6-[(5-ethylpyrimidin-2-yl)amino]-1-(oxan-4-yl)azepan-3-yl]-pyrrolidin-1-ylmethanone (CID 171386468) is [(3R,6S)-6-[(5-ethylpyrimidin-2-yl)amino]-1-(oxan-4-yl)azepan-3-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [(3R,6S)-6-[(5-ethylpyrimidin-2-yl)amino]-1-(oxan-4-yl)azepan-3-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [(3R,6S)-6-[(5-ethylpyrimidin-2-yl)amino]-1-(oxan-4-yl)azepan-3-yl]-pyrrolidin-1-ylmethanone is CCc1cnc(N[C@H]2CC[C@@H](C(=O)N3CCCC3)CN(C3CCOCC3)C2)nc1.
What is the InChIKey of [(3R,6S)-6-[(5-ethylpyrimidin-2-yl)amino]-1-(oxan-4-yl)azepan-3-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is LQIUNPTWWNPYLR-MOPGFXCFSA-N. The full InChI is InChI=1S/C22H35N5O2/c1-2-17-13-23-22(24-14-17)25-19-6-5-18(21(28)26-9-3-4-10-26)15-27(16-19)20-7-11-29-12-8-20/h13-14,18-20H,2-12,15-16H2,1H3,(H,23,24,25)/t18-,19+/m1/s1.
What are the key properties of [(3R,6S)-6-[(5-ethylpyrimidin-2-yl)amino]-1-(oxan-4-yl)azepan-3-yl]-pyrrolidin-1-ylmethanone?
[(3R,6S)-6-[(5-ethylpyrimidin-2-yl)amino]-1-(oxan-4-yl)azepan-3-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 401.56 g/mol, XLogP of 2.33, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,6S)-6-[(5-ethylpyrimidin-2-yl)amino]-1-(oxan-4-yl)azepan-3-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 171386468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).