[4-[(4-chlorophenyl)-(2-hydroxyethyl)carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamic acid

C21H23ClN6O4 — CID 68729763

IUPAC[4-[(4-chlorophenyl)-(2-hydroxyethyl)carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamic acid
SMILESO=C(O)NC1(C(=O)N(CCO)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1
InChIInChI=1S/C21H23ClN6O4/c22-14-1-3-15(4-2-14)28(11-12-29)19(30)21(26-20(31)32)6-9-27(10-7-21)18-16-5-8-23-17(16)24-13-25-18/h1-5,8,13,26,29H,6-7,9-12H2,(H,31,32)(H,23,24,25)
InChIKeyMFGIAMDLNGLULB-UHFFFAOYSA-N
MW458.91 g/mol
LogP2.24
Rot. Bonds6

About [4-[(4-chlorophenyl)-(2-hydroxyethyl)carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamic acid

[4-[(4-chlorophenyl)-(2-hydroxyethyl)carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamic acid (PubChem CID 68729763) has the molecular formula C21H23ClN6O4 and a molecular weight of 458.91 g/mol. Its IUPAC name is [4-[(4-chlorophenyl)-(2-hydroxyethyl)carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamic acid.

Molecular Properties

Compound Name[4-[(4-chlorophenyl)-(2-hydroxyethyl)carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamic acid
PubChem CID68729763
Molecular FormulaC21H23ClN6O4
Molecular Weight458.91 g/mol
Exact Mass458.15
IUPAC Name[4-[(4-chlorophenyl)-(2-hydroxyethyl)carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamic acid
SMILESO=C(O)NC1(C(=O)N(CCO)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1
InChIInChI=1S/C21H23ClN6O4/c22-14-1-3-15(4-2-14)28(11-12-29)19(30)21(26-20(31)32)6-9-27(10-7-21)18-16-5-8-23-17(16)24-13-25-18/h1-5,8,13,26,29H,6-7,9-12H2,(H,31,32)(H,23,24,25)
InChIKeyMFGIAMDLNGLULB-UHFFFAOYSA-N
XLogP2.24
TPSA134.68 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.91
LogP ≤ 52.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-[(4-chlorophenyl)-(2-hydroxyethyl)carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamic acid?
The IUPAC name of [4-[(4-chlorophenyl)-(2-hydroxyethyl)carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamic acid (CID 68729763) is [4-[(4-chlorophenyl)-(2-hydroxyethyl)carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamic acid.
What is the SMILES notation for [4-[(4-chlorophenyl)-(2-hydroxyethyl)carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamic acid?
The canonical SMILES for [4-[(4-chlorophenyl)-(2-hydroxyethyl)carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamic acid is O=C(O)NC1(C(=O)N(CCO)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1.
What is the InChIKey of [4-[(4-chlorophenyl)-(2-hydroxyethyl)carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamic acid?
The InChIKey is MFGIAMDLNGLULB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN6O4/c22-14-1-3-15(4-2-14)28(11-12-29)19(30)21(26-20(31)32)6-9-27(10-7-21)18-16-5-8-23-17(16)24-13-25-18/h1-5,8,13,26,29H,6-7,9-12H2,(H,31,32)(H,23,24,25).
What are the key properties of [4-[(4-chlorophenyl)-(2-hydroxyethyl)carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamic acid?
[4-[(4-chlorophenyl)-(2-hydroxyethyl)carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamic acid has a molecular weight of 458.91 g/mol, XLogP of 2.24, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-chlorophenyl)-(2-hydroxyethyl)carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamic acid is sourced from PubChem (CID 68729763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).