4-[5-chloro-2-[[(2S)-1-hydroxybutan-2-yl]amino]pyrimidin-4-yl]-N-[(1S)-2-hydroxy-1-phenylethyl]-1-methylpyrrole-2-carboxamide

C22H26ClN5O3 — CID 70701881

IUPAC4-[5-chloro-2-[[(2S)-1-hydroxybutan-2-yl]amino]pyrimidin-4-yl]-N-[(1S)-2-hydroxy-1-phenylethyl]-1-methylpyrrole-2-carboxamide
SMILESCC[C@@H](CO)Nc1ncc(Cl)c(-c2cc(C(=O)N[C@H](CO)c3ccccc3)n(C)c2)n1
InChIInChI=1S/C22H26ClN5O3/c1-3-16(12-29)25-22-24-10-17(23)20(27-22)15-9-19(28(2)11-15)21(31)26-18(13-30)14-7-5-4-6-8-14/h4-11,16,18,29-30H,3,12-13H2,1-2H3,(H,26,31)(H,24,25,27)/t16-,18+/m0/s1
InChIKeyMYVAKAXFJLIVKG-FUHWJXTLSA-N
MW443.94 g/mol
LogP2.78
Rot. Bonds9

About 4-[5-chloro-2-[[(2S)-1-hydroxybutan-2-yl]amino]pyrimidin-4-yl]-N-[(1S)-2-hydroxy-1-phenylethyl]-1-methylpyrrole-2-carboxamide

4-[5-chloro-2-[[(2S)-1-hydroxybutan-2-yl]amino]pyrimidin-4-yl]-N-[(1S)-2-hydroxy-1-phenylethyl]-1-methylpyrrole-2-carboxamide (PubChem CID 70701881) has the molecular formula C22H26ClN5O3 and a molecular weight of 443.94 g/mol. Its IUPAC name is 4-[5-chloro-2-[[(2S)-1-hydroxybutan-2-yl]amino]pyrimidin-4-yl]-N-[(1S)-2-hydroxy-1-phenylethyl]-1-methylpyrrole-2-carboxamide.

Molecular Properties

Compound Name4-[5-chloro-2-[[(2S)-1-hydroxybutan-2-yl]amino]pyrimidin-4-yl]-N-[(1S)-2-hydroxy-1-phenylethyl]-1-methylpyrrole-2-carboxamide
PubChem CID70701881
Molecular FormulaC22H26ClN5O3
Molecular Weight443.94 g/mol
Exact Mass443.17
IUPAC Name4-[5-chloro-2-[[(2S)-1-hydroxybutan-2-yl]amino]pyrimidin-4-yl]-N-[(1S)-2-hydroxy-1-phenylethyl]-1-methylpyrrole-2-carboxamide
SMILESCC[C@@H](CO)Nc1ncc(Cl)c(-c2cc(C(=O)N[C@H](CO)c3ccccc3)n(C)c2)n1
InChIInChI=1S/C22H26ClN5O3/c1-3-16(12-29)25-22-24-10-17(23)20(27-22)15-9-19(28(2)11-15)21(31)26-18(13-30)14-7-5-4-6-8-14/h4-11,16,18,29-30H,3,12-13H2,1-2H3,(H,26,31)(H,24,25,27)/t16-,18+/m0/s1
InChIKeyMYVAKAXFJLIVKG-FUHWJXTLSA-N
XLogP2.78
TPSA112.30 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.94
LogP ≤ 52.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 4-[5-chloro-2-[[(2S)-1-hydroxybutan-2-yl]amino]pyrimidin-4-yl]-N-[(1S)-2-hydroxy-1-phenylethyl]-1-methylpyrrole-2-carboxamide with MolForge

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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)-2-hydroxy-1-phenylethyl]-1-methylpyrrole-2-carboxamide?
The IUPAC name of 4-[5-chloro-2-[[(2S)-1-hydroxybutan-2-yl]amino]pyrimidin-4-yl]-N-[(1S)-2-hydroxy-1-phenylethyl]-1-methylpyrrole-2-carboxamide (CID 70701881) is 4-[5-chloro-2-[[(2S)-1-hydroxybutan-2-yl]amino]pyrimidin-4-yl]-N-[(1S)-2-hydroxy-1-phenylethyl]-1-methylpyrrole-2-carboxamide.
What is the SMILES notation for 4-[5-chloro-2-[[(2S)-1-hydroxybutan-2-yl]amino]pyrimidin-4-yl]-N-[(1S)-2-hydroxy-1-phenylethyl]-1-methylpyrrole-2-carboxamide?
The canonical SMILES for 4-[5-chloro-2-[[(2S)-1-hydroxybutan-2-yl]amino]pyrimidin-4-yl]-N-[(1S)-2-hydroxy-1-phenylethyl]-1-methylpyrrole-2-carboxamide is CC[C@@H](CO)Nc1ncc(Cl)c(-c2cc(C(=O)N[C@H](CO)c3ccccc3)n(C)c2)n1.
What is the InChIKey of 4-[5-chloro-2-[[(2S)-1-hydroxybutan-2-yl]amino]pyrimidin-4-yl]-N-[(1S)-2-hydroxy-1-phenylethyl]-1-methylpyrrole-2-carboxamide?
The InChIKey is MYVAKAXFJLIVKG-FUHWJXTLSA-N. The full InChI is InChI=1S/C22H26ClN5O3/c1-3-16(12-29)25-22-24-10-17(23)20(27-22)15-9-19(28(2)11-15)21(31)26-18(13-30)14-7-5-4-6-8-14/h4-11,16,18,29-30H,3,12-13H2,1-2H3,(H,26,31)(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)-2-hydroxy-1-phenylethyl]-1-methylpyrrole-2-carboxamide?
4-[5-chloro-2-[[(2S)-1-hydroxybutan-2-yl]amino]pyrimidin-4-yl]-N-[(1S)-2-hydroxy-1-phenylethyl]-1-methylpyrrole-2-carboxamide has a molecular weight of 443.94 g/mol, XLogP of 2.78, 9 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)-2-hydroxy-1-phenylethyl]-1-methylpyrrole-2-carboxamide is sourced from PubChem (CID 70701881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).