4-amino-1-(6-amino-5-cyanopyrimidin-4-yl)-N-[(1S)-3-hydroxy-1-phenylpropyl]piperidine-4-carboxamide

C20H25N7O2 — CID 89446847

IUPAC4-amino-1-(6-amino-5-cyanopyrimidin-4-yl)-N-[(1S)-3-hydroxy-1-phenylpropyl]piperidine-4-carboxamide
SMILESN#Cc1c(N)ncnc1N1CCC(N)(C(=O)N[C@@H](CCO)c2ccccc2)CC1
InChIInChI=1S/C20H25N7O2/c21-12-15-17(22)24-13-25-18(15)27-9-7-20(23,8-10-27)19(29)26-16(6-11-28)14-4-2-1-3-5-14/h1-5,13,16,28H,6-11,23H2,(H,26,29)(H2,22,24,25)/t16-/m0/s1
InChIKeyAOIBZFDZTOAVLN-INIZCTEOSA-N
MW395.47 g/mol
LogP0.47
Rot. Bonds6

About 4-amino-1-(6-amino-5-cyanopyrimidin-4-yl)-N-[(1S)-3-hydroxy-1-phenylpropyl]piperidine-4-carboxamide

4-amino-1-(6-amino-5-cyanopyrimidin-4-yl)-N-[(1S)-3-hydroxy-1-phenylpropyl]piperidine-4-carboxamide (PubChem CID 89446847) has the molecular formula C20H25N7O2 and a molecular weight of 395.47 g/mol. Its IUPAC name is 4-amino-1-(6-amino-5-cyanopyrimidin-4-yl)-N-[(1S)-3-hydroxy-1-phenylpropyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name4-amino-1-(6-amino-5-cyanopyrimidin-4-yl)-N-[(1S)-3-hydroxy-1-phenylpropyl]piperidine-4-carboxamide
PubChem CID89446847
Molecular FormulaC20H25N7O2
Molecular Weight395.47 g/mol
Exact Mass395.21
IUPAC Name4-amino-1-(6-amino-5-cyanopyrimidin-4-yl)-N-[(1S)-3-hydroxy-1-phenylpropyl]piperidine-4-carboxamide
SMILESN#Cc1c(N)ncnc1N1CCC(N)(C(=O)N[C@@H](CCO)c2ccccc2)CC1
InChIInChI=1S/C20H25N7O2/c21-12-15-17(22)24-13-25-18(15)27-9-7-20(23,8-10-27)19(29)26-16(6-11-28)14-4-2-1-3-5-14/h1-5,13,16,28H,6-11,23H2,(H,26,29)(H2,22,24,25)/t16-/m0/s1
InChIKeyAOIBZFDZTOAVLN-INIZCTEOSA-N
XLogP0.47
TPSA154.18 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.47
LogP ≤ 50.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-amino-1-(6-amino-5-cyanopyrimidin-4-yl)-N-[(1S)-3-hydroxy-1-phenylpropyl]piperidine-4-carboxamide?
The IUPAC name of 4-amino-1-(6-amino-5-cyanopyrimidin-4-yl)-N-[(1S)-3-hydroxy-1-phenylpropyl]piperidine-4-carboxamide (CID 89446847) is 4-amino-1-(6-amino-5-cyanopyrimidin-4-yl)-N-[(1S)-3-hydroxy-1-phenylpropyl]piperidine-4-carboxamide.
What is the SMILES notation for 4-amino-1-(6-amino-5-cyanopyrimidin-4-yl)-N-[(1S)-3-hydroxy-1-phenylpropyl]piperidine-4-carboxamide?
The canonical SMILES for 4-amino-1-(6-amino-5-cyanopyrimidin-4-yl)-N-[(1S)-3-hydroxy-1-phenylpropyl]piperidine-4-carboxamide is N#Cc1c(N)ncnc1N1CCC(N)(C(=O)N[C@@H](CCO)c2ccccc2)CC1.
What is the InChIKey of 4-amino-1-(6-amino-5-cyanopyrimidin-4-yl)-N-[(1S)-3-hydroxy-1-phenylpropyl]piperidine-4-carboxamide?
The InChIKey is AOIBZFDZTOAVLN-INIZCTEOSA-N. The full InChI is InChI=1S/C20H25N7O2/c21-12-15-17(22)24-13-25-18(15)27-9-7-20(23,8-10-27)19(29)26-16(6-11-28)14-4-2-1-3-5-14/h1-5,13,16,28H,6-11,23H2,(H,26,29)(H2,22,24,25)/t16-/m0/s1.
What are the key properties of 4-amino-1-(6-amino-5-cyanopyrimidin-4-yl)-N-[(1S)-3-hydroxy-1-phenylpropyl]piperidine-4-carboxamide?
4-amino-1-(6-amino-5-cyanopyrimidin-4-yl)-N-[(1S)-3-hydroxy-1-phenylpropyl]piperidine-4-carboxamide has a molecular weight of 395.47 g/mol, XLogP of 0.47, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-(6-amino-5-cyanopyrimidin-4-yl)-N-[(1S)-3-hydroxy-1-phenylpropyl]piperidine-4-carboxamide is sourced from PubChem (CID 89446847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).