N-[(1S)-1-[4-[1-(6-chloro-2-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-4-yl]phenyl]ethyl]acetamide

C23H30ClN5O — CID 86666705

IUPACN-[(1S)-1-[4-[1-(6-chloro-2-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-4-yl]phenyl]ethyl]acetamide
SMILESCC(=O)N[C@@H](C)c1ccc(C2CCN(c3cc(Cl)nc(N4CCCC4)n3)CC2)cc1
InChIInChI=1S/C23H30ClN5O/c1-16(25-17(2)30)18-5-7-19(8-6-18)20-9-13-28(14-10-20)22-15-21(24)26-23(27-22)29-11-3-4-12-29/h5-8,15-16,20H,3-4,9-14H2,1-2H3,(H,25,30)/t16-/m0/s1
InChIKeyJBSFXRXDUOBAIY-INIZCTEOSA-N
MW427.98 g/mol
LogP4.31
Rot. Bonds5

About N-[(1S)-1-[4-[1-(6-chloro-2-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-4-yl]phenyl]ethyl]acetamide

N-[(1S)-1-[4-[1-(6-chloro-2-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-4-yl]phenyl]ethyl]acetamide (PubChem CID 86666705) has the molecular formula C23H30ClN5O and a molecular weight of 427.98 g/mol. Its IUPAC name is N-[(1S)-1-[4-[1-(6-chloro-2-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-4-yl]phenyl]ethyl]acetamide.

Molecular Properties

Compound NameN-[(1S)-1-[4-[1-(6-chloro-2-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-4-yl]phenyl]ethyl]acetamide
PubChem CID86666705
Molecular FormulaC23H30ClN5O
Molecular Weight427.98 g/mol
Exact Mass427.21
IUPAC NameN-[(1S)-1-[4-[1-(6-chloro-2-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-4-yl]phenyl]ethyl]acetamide
SMILESCC(=O)N[C@@H](C)c1ccc(C2CCN(c3cc(Cl)nc(N4CCCC4)n3)CC2)cc1
InChIInChI=1S/C23H30ClN5O/c1-16(25-17(2)30)18-5-7-19(8-6-18)20-9-13-28(14-10-20)22-15-21(24)26-23(27-22)29-11-3-4-12-29/h5-8,15-16,20H,3-4,9-14H2,1-2H3,(H,25,30)/t16-/m0/s1
InChIKeyJBSFXRXDUOBAIY-INIZCTEOSA-N
XLogP4.31
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.98
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[4-[1-(6-chloro-2-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-4-yl]phenyl]ethyl]acetamide?
The IUPAC name of N-[(1S)-1-[4-[1-(6-chloro-2-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-4-yl]phenyl]ethyl]acetamide (CID 86666705) is N-[(1S)-1-[4-[1-(6-chloro-2-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-4-yl]phenyl]ethyl]acetamide.
What is the SMILES notation for N-[(1S)-1-[4-[1-(6-chloro-2-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-4-yl]phenyl]ethyl]acetamide?
The canonical SMILES for N-[(1S)-1-[4-[1-(6-chloro-2-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-4-yl]phenyl]ethyl]acetamide is CC(=O)N[C@@H](C)c1ccc(C2CCN(c3cc(Cl)nc(N4CCCC4)n3)CC2)cc1.
What is the InChIKey of N-[(1S)-1-[4-[1-(6-chloro-2-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-4-yl]phenyl]ethyl]acetamide?
The InChIKey is JBSFXRXDUOBAIY-INIZCTEOSA-N. The full InChI is InChI=1S/C23H30ClN5O/c1-16(25-17(2)30)18-5-7-19(8-6-18)20-9-13-28(14-10-20)22-15-21(24)26-23(27-22)29-11-3-4-12-29/h5-8,15-16,20H,3-4,9-14H2,1-2H3,(H,25,30)/t16-/m0/s1.
What are the key properties of N-[(1S)-1-[4-[1-(6-chloro-2-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-4-yl]phenyl]ethyl]acetamide?
N-[(1S)-1-[4-[1-(6-chloro-2-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-4-yl]phenyl]ethyl]acetamide has a molecular weight of 427.98 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[4-[1-(6-chloro-2-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-4-yl]phenyl]ethyl]acetamide is sourced from PubChem (CID 86666705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).