1-[(3R,4S)-3-[(6-cyclopropylpyrimidin-4-yl)amino]-4-propylpyrrolidin-1-yl]-2-(methylamino)ethanone

C17H27N5O — CID 72877336

IUPAC1-[(3R,4S)-3-[(6-cyclopropylpyrimidin-4-yl)amino]-4-propylpyrrolidin-1-yl]-2-(methylamino)ethanone
SMILESCCC[C@H]1CN(C(=O)CNC)C[C@@H]1Nc1cc(C2CC2)ncn1
InChIInChI=1S/C17H27N5O/c1-3-4-13-9-22(17(23)8-18-2)10-15(13)21-16-7-14(12-5-6-12)19-11-20-16/h7,11-13,15,18H,3-6,8-10H2,1-2H3,(H,19,20,21)/t13-,15-/m0/s1
InChIKeyXPEONHKEGNNZQL-ZFWWWQNUSA-N
MW317.44 g/mol
LogP1.61
Rot. Bonds7

About 1-[(3R,4S)-3-[(6-cyclopropylpyrimidin-4-yl)amino]-4-propylpyrrolidin-1-yl]-2-(methylamino)ethanone

1-[(3R,4S)-3-[(6-cyclopropylpyrimidin-4-yl)amino]-4-propylpyrrolidin-1-yl]-2-(methylamino)ethanone (PubChem CID 72877336) has the molecular formula C17H27N5O and a molecular weight of 317.44 g/mol. Its IUPAC name is 1-[(3R,4S)-3-[(6-cyclopropylpyrimidin-4-yl)amino]-4-propylpyrrolidin-1-yl]-2-(methylamino)ethanone.

Molecular Properties

Compound Name1-[(3R,4S)-3-[(6-cyclopropylpyrimidin-4-yl)amino]-4-propylpyrrolidin-1-yl]-2-(methylamino)ethanone
PubChem CID72877336
Molecular FormulaC17H27N5O
Molecular Weight317.44 g/mol
Exact Mass317.22
IUPAC Name1-[(3R,4S)-3-[(6-cyclopropylpyrimidin-4-yl)amino]-4-propylpyrrolidin-1-yl]-2-(methylamino)ethanone
SMILESCCC[C@H]1CN(C(=O)CNC)C[C@@H]1Nc1cc(C2CC2)ncn1
InChIInChI=1S/C17H27N5O/c1-3-4-13-9-22(17(23)8-18-2)10-15(13)21-16-7-14(12-5-6-12)19-11-20-16/h7,11-13,15,18H,3-6,8-10H2,1-2H3,(H,19,20,21)/t13-,15-/m0/s1
InChIKeyXPEONHKEGNNZQL-ZFWWWQNUSA-N
XLogP1.61
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.44
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4S)-3-[(6-cyclopropylpyrimidin-4-yl)amino]-4-propylpyrrolidin-1-yl]-2-(methylamino)ethanone?
The IUPAC name of 1-[(3R,4S)-3-[(6-cyclopropylpyrimidin-4-yl)amino]-4-propylpyrrolidin-1-yl]-2-(methylamino)ethanone (CID 72877336) is 1-[(3R,4S)-3-[(6-cyclopropylpyrimidin-4-yl)amino]-4-propylpyrrolidin-1-yl]-2-(methylamino)ethanone.
What is the SMILES notation for 1-[(3R,4S)-3-[(6-cyclopropylpyrimidin-4-yl)amino]-4-propylpyrrolidin-1-yl]-2-(methylamino)ethanone?
The canonical SMILES for 1-[(3R,4S)-3-[(6-cyclopropylpyrimidin-4-yl)amino]-4-propylpyrrolidin-1-yl]-2-(methylamino)ethanone is CCC[C@H]1CN(C(=O)CNC)C[C@@H]1Nc1cc(C2CC2)ncn1.
What is the InChIKey of 1-[(3R,4S)-3-[(6-cyclopropylpyrimidin-4-yl)amino]-4-propylpyrrolidin-1-yl]-2-(methylamino)ethanone?
The InChIKey is XPEONHKEGNNZQL-ZFWWWQNUSA-N. The full InChI is InChI=1S/C17H27N5O/c1-3-4-13-9-22(17(23)8-18-2)10-15(13)21-16-7-14(12-5-6-12)19-11-20-16/h7,11-13,15,18H,3-6,8-10H2,1-2H3,(H,19,20,21)/t13-,15-/m0/s1.
What are the key properties of 1-[(3R,4S)-3-[(6-cyclopropylpyrimidin-4-yl)amino]-4-propylpyrrolidin-1-yl]-2-(methylamino)ethanone?
1-[(3R,4S)-3-[(6-cyclopropylpyrimidin-4-yl)amino]-4-propylpyrrolidin-1-yl]-2-(methylamino)ethanone has a molecular weight of 317.44 g/mol, XLogP of 1.61, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4S)-3-[(6-cyclopropylpyrimidin-4-yl)amino]-4-propylpyrrolidin-1-yl]-2-(methylamino)ethanone is sourced from PubChem (CID 72877336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).