(2S)-2-amino-3-(1H-imidazol-5-yl)-1-[4-(6-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-1-yl]propan-1-one

C19H27N7O — CID 70770812

IUPAC(2S)-2-amino-3-(1H-imidazol-5-yl)-1-[4-(6-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-1-yl]propan-1-one
SMILESN[C@@H](Cc1cnc[nH]1)C(=O)N1CCC(c2cc(N3CCCC3)ncn2)CC1
InChIInChI=1S/C19H27N7O/c20-16(9-15-11-21-12-22-15)19(27)26-7-3-14(4-8-26)17-10-18(24-13-23-17)25-5-1-2-6-25/h10-14,16H,1-9,20H2,(H,21,22)/t16-/m0/s1
InChIKeyYHVNAWMGEQHDEK-INIZCTEOSA-N
MW369.47 g/mol
LogP1.08
Rot. Bonds5

About (2S)-2-amino-3-(1H-imidazol-5-yl)-1-[4-(6-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-1-yl]propan-1-one

(2S)-2-amino-3-(1H-imidazol-5-yl)-1-[4-(6-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-1-yl]propan-1-one (PubChem CID 70770812) has the molecular formula C19H27N7O and a molecular weight of 369.47 g/mol. Its IUPAC name is (2S)-2-amino-3-(1H-imidazol-5-yl)-1-[4-(6-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-3-(1H-imidazol-5-yl)-1-[4-(6-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-1-yl]propan-1-one
PubChem CID70770812
Molecular FormulaC19H27N7O
Molecular Weight369.47 g/mol
Exact Mass369.23
IUPAC Name(2S)-2-amino-3-(1H-imidazol-5-yl)-1-[4-(6-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-1-yl]propan-1-one
SMILESN[C@@H](Cc1cnc[nH]1)C(=O)N1CCC(c2cc(N3CCCC3)ncn2)CC1
InChIInChI=1S/C19H27N7O/c20-16(9-15-11-21-12-22-15)19(27)26-7-3-14(4-8-26)17-10-18(24-13-23-17)25-5-1-2-6-25/h10-14,16H,1-9,20H2,(H,21,22)/t16-/m0/s1
InChIKeyYHVNAWMGEQHDEK-INIZCTEOSA-N
XLogP1.08
TPSA104.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(1H-imidazol-5-yl)-1-[4-(6-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-1-yl]propan-1-one?
The IUPAC name of (2S)-2-amino-3-(1H-imidazol-5-yl)-1-[4-(6-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-1-yl]propan-1-one (CID 70770812) is (2S)-2-amino-3-(1H-imidazol-5-yl)-1-[4-(6-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-1-yl]propan-1-one.
What is the SMILES notation for (2S)-2-amino-3-(1H-imidazol-5-yl)-1-[4-(6-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-1-yl]propan-1-one?
The canonical SMILES for (2S)-2-amino-3-(1H-imidazol-5-yl)-1-[4-(6-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-1-yl]propan-1-one is N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC(c2cc(N3CCCC3)ncn2)CC1.
What is the InChIKey of (2S)-2-amino-3-(1H-imidazol-5-yl)-1-[4-(6-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-1-yl]propan-1-one?
The InChIKey is YHVNAWMGEQHDEK-INIZCTEOSA-N. The full InChI is InChI=1S/C19H27N7O/c20-16(9-15-11-21-12-22-15)19(27)26-7-3-14(4-8-26)17-10-18(24-13-23-17)25-5-1-2-6-25/h10-14,16H,1-9,20H2,(H,21,22)/t16-/m0/s1.
What are the key properties of (2S)-2-amino-3-(1H-imidazol-5-yl)-1-[4-(6-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-1-yl]propan-1-one?
(2S)-2-amino-3-(1H-imidazol-5-yl)-1-[4-(6-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-1-yl]propan-1-one has a molecular weight of 369.47 g/mol, XLogP of 1.08, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(1H-imidazol-5-yl)-1-[4-(6-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 70770812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).