1-[2-[(2S)-2-[4-[(dimethylamino)methyl]phenyl]pyrrolidin-1-yl]pyrimidin-4-yl]piperidin-4-ol

C22H31N5O — CID 171359727

IUPAC1-[2-[(2S)-2-[4-[(dimethylamino)methyl]phenyl]pyrrolidin-1-yl]pyrimidin-4-yl]piperidin-4-ol
SMILESCN(C)Cc1ccc([C@@H]2CCCN2c2nccc(N3CCC(O)CC3)n2)cc1
InChIInChI=1S/C22H31N5O/c1-25(2)16-17-5-7-18(8-6-17)20-4-3-13-27(20)22-23-12-9-21(24-22)26-14-10-19(28)11-15-26/h5-9,12,19-20,28H,3-4,10-11,13-16H2,1-2H3/t20-/m0/s1
InChIKeyVSJDVUQNVRGRTP-FQEVSTJZSA-N
MW381.52 g/mol
LogP2.84
Rot. Bonds5

About 1-[2-[(2S)-2-[4-[(dimethylamino)methyl]phenyl]pyrrolidin-1-yl]pyrimidin-4-yl]piperidin-4-ol

1-[2-[(2S)-2-[4-[(dimethylamino)methyl]phenyl]pyrrolidin-1-yl]pyrimidin-4-yl]piperidin-4-ol (PubChem CID 171359727) has the molecular formula C22H31N5O and a molecular weight of 381.52 g/mol. Its IUPAC name is 1-[2-[(2S)-2-[4-[(dimethylamino)methyl]phenyl]pyrrolidin-1-yl]pyrimidin-4-yl]piperidin-4-ol.

Molecular Properties

Compound Name1-[2-[(2S)-2-[4-[(dimethylamino)methyl]phenyl]pyrrolidin-1-yl]pyrimidin-4-yl]piperidin-4-ol
PubChem CID171359727
Molecular FormulaC22H31N5O
Molecular Weight381.52 g/mol
Exact Mass381.25
IUPAC Name1-[2-[(2S)-2-[4-[(dimethylamino)methyl]phenyl]pyrrolidin-1-yl]pyrimidin-4-yl]piperidin-4-ol
SMILESCN(C)Cc1ccc([C@@H]2CCCN2c2nccc(N3CCC(O)CC3)n2)cc1
InChIInChI=1S/C22H31N5O/c1-25(2)16-17-5-7-18(8-6-17)20-4-3-13-27(20)22-23-12-9-21(24-22)26-14-10-19(28)11-15-26/h5-9,12,19-20,28H,3-4,10-11,13-16H2,1-2H3/t20-/m0/s1
InChIKeyVSJDVUQNVRGRTP-FQEVSTJZSA-N
XLogP2.84
TPSA55.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.52
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2S)-2-[4-[(dimethylamino)methyl]phenyl]pyrrolidin-1-yl]pyrimidin-4-yl]piperidin-4-ol?
The IUPAC name of 1-[2-[(2S)-2-[4-[(dimethylamino)methyl]phenyl]pyrrolidin-1-yl]pyrimidin-4-yl]piperidin-4-ol (CID 171359727) is 1-[2-[(2S)-2-[4-[(dimethylamino)methyl]phenyl]pyrrolidin-1-yl]pyrimidin-4-yl]piperidin-4-ol.
What is the SMILES notation for 1-[2-[(2S)-2-[4-[(dimethylamino)methyl]phenyl]pyrrolidin-1-yl]pyrimidin-4-yl]piperidin-4-ol?
The canonical SMILES for 1-[2-[(2S)-2-[4-[(dimethylamino)methyl]phenyl]pyrrolidin-1-yl]pyrimidin-4-yl]piperidin-4-ol is CN(C)Cc1ccc([C@@H]2CCCN2c2nccc(N3CCC(O)CC3)n2)cc1.
What is the InChIKey of 1-[2-[(2S)-2-[4-[(dimethylamino)methyl]phenyl]pyrrolidin-1-yl]pyrimidin-4-yl]piperidin-4-ol?
The InChIKey is VSJDVUQNVRGRTP-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H31N5O/c1-25(2)16-17-5-7-18(8-6-17)20-4-3-13-27(20)22-23-12-9-21(24-22)26-14-10-19(28)11-15-26/h5-9,12,19-20,28H,3-4,10-11,13-16H2,1-2H3/t20-/m0/s1.
What are the key properties of 1-[2-[(2S)-2-[4-[(dimethylamino)methyl]phenyl]pyrrolidin-1-yl]pyrimidin-4-yl]piperidin-4-ol?
1-[2-[(2S)-2-[4-[(dimethylamino)methyl]phenyl]pyrrolidin-1-yl]pyrimidin-4-yl]piperidin-4-ol has a molecular weight of 381.52 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2S)-2-[4-[(dimethylamino)methyl]phenyl]pyrrolidin-1-yl]pyrimidin-4-yl]piperidin-4-ol is sourced from PubChem (CID 171359727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).