(1-aminocyclopropyl)-[(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]methanone

C20H25N9O — CID 90168896

IUPAC(1-aminocyclopropyl)-[(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]methanone
SMILESCCn1c(-c2cnc(C)nc2)nc2c(N[C@H]3CCN(C(=O)C4(N)CC4)C3)ncnc21
InChIInChI=1S/C20H25N9O/c1-3-29-17(13-8-22-12(2)23-9-13)27-15-16(24-11-25-18(15)29)26-14-4-7-28(10-14)19(30)20(21)5-6-20/h8-9,11,14H,3-7,10,21H2,1-2H3,(H,24,25,26)/t14-/m0/s1
InChIKeyWHAZKNSKJDTQPB-AWEZNQCLSA-N
MW407.48 g/mol
LogP1.12
Rot. Bonds5

About (1-aminocyclopropyl)-[(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]methanone

(1-aminocyclopropyl)-[(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]methanone (PubChem CID 90168896) has the molecular formula C20H25N9O and a molecular weight of 407.48 g/mol. Its IUPAC name is (1-aminocyclopropyl)-[(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(1-aminocyclopropyl)-[(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]methanone
PubChem CID90168896
Molecular FormulaC20H25N9O
Molecular Weight407.48 g/mol
Exact Mass407.22
IUPAC Name(1-aminocyclopropyl)-[(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]methanone
SMILESCCn1c(-c2cnc(C)nc2)nc2c(N[C@H]3CCN(C(=O)C4(N)CC4)C3)ncnc21
InChIInChI=1S/C20H25N9O/c1-3-29-17(13-8-22-12(2)23-9-13)27-15-16(24-11-25-18(15)29)26-14-4-7-28(10-14)19(30)20(21)5-6-20/h8-9,11,14H,3-7,10,21H2,1-2H3,(H,24,25,26)/t14-/m0/s1
InChIKeyWHAZKNSKJDTQPB-AWEZNQCLSA-N
XLogP1.12
TPSA127.74 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.48
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (1-aminocyclopropyl)-[(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]methanone?
The IUPAC name of (1-aminocyclopropyl)-[(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]methanone (CID 90168896) is (1-aminocyclopropyl)-[(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]methanone.
What is the SMILES notation for (1-aminocyclopropyl)-[(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]methanone?
The canonical SMILES for (1-aminocyclopropyl)-[(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]methanone is CCn1c(-c2cnc(C)nc2)nc2c(N[C@H]3CCN(C(=O)C4(N)CC4)C3)ncnc21.
What is the InChIKey of (1-aminocyclopropyl)-[(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]methanone?
The InChIKey is WHAZKNSKJDTQPB-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H25N9O/c1-3-29-17(13-8-22-12(2)23-9-13)27-15-16(24-11-25-18(15)29)26-14-4-7-28(10-14)19(30)20(21)5-6-20/h8-9,11,14H,3-7,10,21H2,1-2H3,(H,24,25,26)/t14-/m0/s1.
What are the key properties of (1-aminocyclopropyl)-[(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]methanone?
(1-aminocyclopropyl)-[(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]methanone has a molecular weight of 407.48 g/mol, XLogP of 1.12, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1-aminocyclopropyl)-[(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 90168896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).