1-[(3S)-3-[[9-(cyclopropylmethyl)-8-(1-ethyl-5-methylpyrazol-4-yl)purin-6-yl]amino]pyrrolidin-1-yl]propan-1-one

C22H30N8O — CID 90168840

IUPAC1-[(3S)-3-[[9-(cyclopropylmethyl)-8-(1-ethyl-5-methylpyrazol-4-yl)purin-6-yl]amino]pyrrolidin-1-yl]propan-1-one
SMILESCCC(=O)N1CC[C@H](Nc2ncnc3c2nc(-c2cnn(CC)c2C)n3CC2CC2)C1
InChIInChI=1S/C22H30N8O/c1-4-18(31)28-9-8-16(12-28)26-20-19-22(24-13-23-20)29(11-15-6-7-15)21(27-19)17-10-25-30(5-2)14(17)3/h10,13,15-16H,4-9,11-12H2,1-3H3,(H,23,24,26)/t16-/m0/s1
InChIKeyDXNVOUZYTLIMNT-INIZCTEOSA-N
MW422.54 g/mol
LogP2.85
Rot. Bonds7

About 1-[(3S)-3-[[9-(cyclopropylmethyl)-8-(1-ethyl-5-methylpyrazol-4-yl)purin-6-yl]amino]pyrrolidin-1-yl]propan-1-one

1-[(3S)-3-[[9-(cyclopropylmethyl)-8-(1-ethyl-5-methylpyrazol-4-yl)purin-6-yl]amino]pyrrolidin-1-yl]propan-1-one (PubChem CID 90168840) has the molecular formula C22H30N8O and a molecular weight of 422.54 g/mol. Its IUPAC name is 1-[(3S)-3-[[9-(cyclopropylmethyl)-8-(1-ethyl-5-methylpyrazol-4-yl)purin-6-yl]amino]pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[(3S)-3-[[9-(cyclopropylmethyl)-8-(1-ethyl-5-methylpyrazol-4-yl)purin-6-yl]amino]pyrrolidin-1-yl]propan-1-one
PubChem CID90168840
Molecular FormulaC22H30N8O
Molecular Weight422.54 g/mol
Exact Mass422.25
IUPAC Name1-[(3S)-3-[[9-(cyclopropylmethyl)-8-(1-ethyl-5-methylpyrazol-4-yl)purin-6-yl]amino]pyrrolidin-1-yl]propan-1-one
SMILESCCC(=O)N1CC[C@H](Nc2ncnc3c2nc(-c2cnn(CC)c2C)n3CC2CC2)C1
InChIInChI=1S/C22H30N8O/c1-4-18(31)28-9-8-16(12-28)26-20-19-22(24-13-23-20)29(11-15-6-7-15)21(27-19)17-10-25-30(5-2)14(17)3/h10,13,15-16H,4-9,11-12H2,1-3H3,(H,23,24,26)/t16-/m0/s1
InChIKeyDXNVOUZYTLIMNT-INIZCTEOSA-N
XLogP2.85
TPSA93.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.54
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[[9-(cyclopropylmethyl)-8-(1-ethyl-5-methylpyrazol-4-yl)purin-6-yl]amino]pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 1-[(3S)-3-[[9-(cyclopropylmethyl)-8-(1-ethyl-5-methylpyrazol-4-yl)purin-6-yl]amino]pyrrolidin-1-yl]propan-1-one (CID 90168840) is 1-[(3S)-3-[[9-(cyclopropylmethyl)-8-(1-ethyl-5-methylpyrazol-4-yl)purin-6-yl]amino]pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 1-[(3S)-3-[[9-(cyclopropylmethyl)-8-(1-ethyl-5-methylpyrazol-4-yl)purin-6-yl]amino]pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 1-[(3S)-3-[[9-(cyclopropylmethyl)-8-(1-ethyl-5-methylpyrazol-4-yl)purin-6-yl]amino]pyrrolidin-1-yl]propan-1-one is CCC(=O)N1CC[C@H](Nc2ncnc3c2nc(-c2cnn(CC)c2C)n3CC2CC2)C1.
What is the InChIKey of 1-[(3S)-3-[[9-(cyclopropylmethyl)-8-(1-ethyl-5-methylpyrazol-4-yl)purin-6-yl]amino]pyrrolidin-1-yl]propan-1-one?
The InChIKey is DXNVOUZYTLIMNT-INIZCTEOSA-N. The full InChI is InChI=1S/C22H30N8O/c1-4-18(31)28-9-8-16(12-28)26-20-19-22(24-13-23-20)29(11-15-6-7-15)21(27-19)17-10-25-30(5-2)14(17)3/h10,13,15-16H,4-9,11-12H2,1-3H3,(H,23,24,26)/t16-/m0/s1.
What are the key properties of 1-[(3S)-3-[[9-(cyclopropylmethyl)-8-(1-ethyl-5-methylpyrazol-4-yl)purin-6-yl]amino]pyrrolidin-1-yl]propan-1-one?
1-[(3S)-3-[[9-(cyclopropylmethyl)-8-(1-ethyl-5-methylpyrazol-4-yl)purin-6-yl]amino]pyrrolidin-1-yl]propan-1-one has a molecular weight of 422.54 g/mol, XLogP of 2.85, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-[[9-(cyclopropylmethyl)-8-(1-ethyl-5-methylpyrazol-4-yl)purin-6-yl]amino]pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 90168840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).