4-[5-chloro-2-[[(2S)-1-hydroxybutan-2-yl]amino]pyrimidin-4-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]piperazine-1-carboxamide

C21H28Cl2N6O3 — CID 11477231

IUPAC4-[5-chloro-2-[[(2S)-1-hydroxybutan-2-yl]amino]pyrimidin-4-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]piperazine-1-carboxamide
SMILESCC[C@@H](CO)Nc1ncc(Cl)c(N2CCN(C(=O)N[C@H](CO)c3cccc(Cl)c3)CC2)n1
InChIInChI=1S/C21H28Cl2N6O3/c1-2-16(12-30)25-20-24-11-17(23)19(27-20)28-6-8-29(9-7-28)21(32)26-18(13-31)14-4-3-5-15(22)10-14/h3-5,10-11,16,18,30-31H,2,6-9,12-13H2,1H3,(H,26,32)(H,24,25,27)/t16-,18+/m0/s1
InChIKeyNNCSMMSKQOVRDI-FUHWJXTLSA-N
MW483.40 g/mol
LogP2.53
Rot. Bonds8

About 4-[5-chloro-2-[[(2S)-1-hydroxybutan-2-yl]amino]pyrimidin-4-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]piperazine-1-carboxamide

4-[5-chloro-2-[[(2S)-1-hydroxybutan-2-yl]amino]pyrimidin-4-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]piperazine-1-carboxamide (PubChem CID 11477231) has the molecular formula C21H28Cl2N6O3 and a molecular weight of 483.40 g/mol. Its IUPAC name is 4-[5-chloro-2-[[(2S)-1-hydroxybutan-2-yl]amino]pyrimidin-4-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[5-chloro-2-[[(2S)-1-hydroxybutan-2-yl]amino]pyrimidin-4-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]piperazine-1-carboxamide
PubChem CID11477231
Molecular FormulaC21H28Cl2N6O3
Molecular Weight483.40 g/mol
Exact Mass482.16
IUPAC Name4-[5-chloro-2-[[(2S)-1-hydroxybutan-2-yl]amino]pyrimidin-4-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]piperazine-1-carboxamide
SMILESCC[C@@H](CO)Nc1ncc(Cl)c(N2CCN(C(=O)N[C@H](CO)c3cccc(Cl)c3)CC2)n1
InChIInChI=1S/C21H28Cl2N6O3/c1-2-16(12-30)25-20-24-11-17(23)19(27-20)28-6-8-29(9-7-28)21(32)26-18(13-31)14-4-3-5-15(22)10-14/h3-5,10-11,16,18,30-31H,2,6-9,12-13H2,1H3,(H,26,32)(H,24,25,27)/t16-,18+/m0/s1
InChIKeyNNCSMMSKQOVRDI-FUHWJXTLSA-N
XLogP2.53
TPSA113.85 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.40
LogP ≤ 52.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[5-chloro-2-[[(2S)-1-hydroxybutan-2-yl]amino]pyrimidin-4-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]piperazine-1-carboxamide?
The IUPAC name of 4-[5-chloro-2-[[(2S)-1-hydroxybutan-2-yl]amino]pyrimidin-4-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]piperazine-1-carboxamide (CID 11477231) is 4-[5-chloro-2-[[(2S)-1-hydroxybutan-2-yl]amino]pyrimidin-4-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-[5-chloro-2-[[(2S)-1-hydroxybutan-2-yl]amino]pyrimidin-4-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]piperazine-1-carboxamide?
The canonical SMILES for 4-[5-chloro-2-[[(2S)-1-hydroxybutan-2-yl]amino]pyrimidin-4-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]piperazine-1-carboxamide is CC[C@@H](CO)Nc1ncc(Cl)c(N2CCN(C(=O)N[C@H](CO)c3cccc(Cl)c3)CC2)n1.
What is the InChIKey of 4-[5-chloro-2-[[(2S)-1-hydroxybutan-2-yl]amino]pyrimidin-4-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]piperazine-1-carboxamide?
The InChIKey is NNCSMMSKQOVRDI-FUHWJXTLSA-N. The full InChI is InChI=1S/C21H28Cl2N6O3/c1-2-16(12-30)25-20-24-11-17(23)19(27-20)28-6-8-29(9-7-28)21(32)26-18(13-31)14-4-3-5-15(22)10-14/h3-5,10-11,16,18,30-31H,2,6-9,12-13H2,1H3,(H,26,32)(H,24,25,27)/t16-,18+/m0/s1.
What are the key properties of 4-[5-chloro-2-[[(2S)-1-hydroxybutan-2-yl]amino]pyrimidin-4-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]piperazine-1-carboxamide?
4-[5-chloro-2-[[(2S)-1-hydroxybutan-2-yl]amino]pyrimidin-4-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]piperazine-1-carboxamide has a molecular weight of 483.40 g/mol, XLogP of 2.53, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-chloro-2-[[(2S)-1-hydroxybutan-2-yl]amino]pyrimidin-4-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]piperazine-1-carboxamide is sourced from PubChem (CID 11477231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).