cyclopropyl-[(3S)-3-[[9-ethyl-8-[(3R)-3-hydroxypyrrolidin-1-yl]purin-6-yl]amino]pyrrolidin-1-yl]methanone

C19H27N7O2 — CID 90168966

IUPACcyclopropyl-[(3S)-3-[[9-ethyl-8-[(3R)-3-hydroxypyrrolidin-1-yl]purin-6-yl]amino]pyrrolidin-1-yl]methanone
SMILESCCn1c(N2CC[C@@H](O)C2)nc2c(N[C@H]3CCN(C(=O)C4CC4)C3)ncnc21
InChIInChI=1S/C19H27N7O2/c1-2-26-17-15(23-19(26)25-8-6-14(27)10-25)16(20-11-21-17)22-13-5-7-24(9-13)18(28)12-3-4-12/h11-14,27H,2-10H2,1H3,(H,20,21,22)/t13-,14+/m0/s1
InChIKeyRWRPIBYZPLNIKF-UONOGXRCSA-N
MW385.47 g/mol
LogP0.84
Rot. Bonds5

About cyclopropyl-[(3S)-3-[[9-ethyl-8-[(3R)-3-hydroxypyrrolidin-1-yl]purin-6-yl]amino]pyrrolidin-1-yl]methanone

cyclopropyl-[(3S)-3-[[9-ethyl-8-[(3R)-3-hydroxypyrrolidin-1-yl]purin-6-yl]amino]pyrrolidin-1-yl]methanone (PubChem CID 90168966) has the molecular formula C19H27N7O2 and a molecular weight of 385.47 g/mol. Its IUPAC name is cyclopropyl-[(3S)-3-[[9-ethyl-8-[(3R)-3-hydroxypyrrolidin-1-yl]purin-6-yl]amino]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Namecyclopropyl-[(3S)-3-[[9-ethyl-8-[(3R)-3-hydroxypyrrolidin-1-yl]purin-6-yl]amino]pyrrolidin-1-yl]methanone
PubChem CID90168966
Molecular FormulaC19H27N7O2
Molecular Weight385.47 g/mol
Exact Mass385.22
IUPAC Namecyclopropyl-[(3S)-3-[[9-ethyl-8-[(3R)-3-hydroxypyrrolidin-1-yl]purin-6-yl]amino]pyrrolidin-1-yl]methanone
SMILESCCn1c(N2CC[C@@H](O)C2)nc2c(N[C@H]3CCN(C(=O)C4CC4)C3)ncnc21
InChIInChI=1S/C19H27N7O2/c1-2-26-17-15(23-19(26)25-8-6-14(27)10-25)16(20-11-21-17)22-13-5-7-24(9-13)18(28)12-3-4-12/h11-14,27H,2-10H2,1H3,(H,20,21,22)/t13-,14+/m0/s1
InChIKeyRWRPIBYZPLNIKF-UONOGXRCSA-N
XLogP0.84
TPSA99.41 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.47
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[(3S)-3-[[9-ethyl-8-[(3R)-3-hydroxypyrrolidin-1-yl]purin-6-yl]amino]pyrrolidin-1-yl]methanone?
The IUPAC name of cyclopropyl-[(3S)-3-[[9-ethyl-8-[(3R)-3-hydroxypyrrolidin-1-yl]purin-6-yl]amino]pyrrolidin-1-yl]methanone (CID 90168966) is cyclopropyl-[(3S)-3-[[9-ethyl-8-[(3R)-3-hydroxypyrrolidin-1-yl]purin-6-yl]amino]pyrrolidin-1-yl]methanone.
What is the SMILES notation for cyclopropyl-[(3S)-3-[[9-ethyl-8-[(3R)-3-hydroxypyrrolidin-1-yl]purin-6-yl]amino]pyrrolidin-1-yl]methanone?
The canonical SMILES for cyclopropyl-[(3S)-3-[[9-ethyl-8-[(3R)-3-hydroxypyrrolidin-1-yl]purin-6-yl]amino]pyrrolidin-1-yl]methanone is CCn1c(N2CC[C@@H](O)C2)nc2c(N[C@H]3CCN(C(=O)C4CC4)C3)ncnc21.
What is the InChIKey of cyclopropyl-[(3S)-3-[[9-ethyl-8-[(3R)-3-hydroxypyrrolidin-1-yl]purin-6-yl]amino]pyrrolidin-1-yl]methanone?
The InChIKey is RWRPIBYZPLNIKF-UONOGXRCSA-N. The full InChI is InChI=1S/C19H27N7O2/c1-2-26-17-15(23-19(26)25-8-6-14(27)10-25)16(20-11-21-17)22-13-5-7-24(9-13)18(28)12-3-4-12/h11-14,27H,2-10H2,1H3,(H,20,21,22)/t13-,14+/m0/s1.
What are the key properties of cyclopropyl-[(3S)-3-[[9-ethyl-8-[(3R)-3-hydroxypyrrolidin-1-yl]purin-6-yl]amino]pyrrolidin-1-yl]methanone?
cyclopropyl-[(3S)-3-[[9-ethyl-8-[(3R)-3-hydroxypyrrolidin-1-yl]purin-6-yl]amino]pyrrolidin-1-yl]methanone has a molecular weight of 385.47 g/mol, XLogP of 0.84, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-[(3S)-3-[[9-ethyl-8-[(3R)-3-hydroxypyrrolidin-1-yl]purin-6-yl]amino]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 90168966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).