[4-[5-amino-2-[4-[4-[(R)-amino-(4-fluorophenyl)methyl]piperidin-1-yl]sulfonylphenyl]pyrimidin-4-yl]phenyl]methanol

C29H30FN5O3S — CID 68744869

IUPAC[4-[5-amino-2-[4-[4-[(R)-amino-(4-fluorophenyl)methyl]piperidin-1-yl]sulfonylphenyl]pyrimidin-4-yl]phenyl]methanol
SMILESNc1cnc(-c2ccc(S(=O)(=O)N3CCC([C@@H](N)c4ccc(F)cc4)CC3)cc2)nc1-c1ccc(CO)cc1
InChIInChI=1S/C29H30FN5O3S/c30-24-9-5-20(6-10-24)27(32)21-13-15-35(16-14-21)39(37,38)25-11-7-23(8-12-25)29-33-17-26(31)28(34-29)22-3-1-19(18-36)2-4-22/h1-12,17,21,27,36H,13-16,18,31-32H2/t27-/m0/s1
InChIKeyMDNAAIFYPTXGFJ-MHZLTWQESA-N
MW547.66 g/mol
LogP4.12
Rot. Bonds7

About [4-[5-amino-2-[4-[4-[(R)-amino-(4-fluorophenyl)methyl]piperidin-1-yl]sulfonylphenyl]pyrimidin-4-yl]phenyl]methanol

[4-[5-amino-2-[4-[4-[(R)-amino-(4-fluorophenyl)methyl]piperidin-1-yl]sulfonylphenyl]pyrimidin-4-yl]phenyl]methanol (PubChem CID 68744869) has the molecular formula C29H30FN5O3S and a molecular weight of 547.66 g/mol. Its IUPAC name is [4-[5-amino-2-[4-[4-[(R)-amino-(4-fluorophenyl)methyl]piperidin-1-yl]sulfonylphenyl]pyrimidin-4-yl]phenyl]methanol.

Molecular Properties

Compound Name[4-[5-amino-2-[4-[4-[(R)-amino-(4-fluorophenyl)methyl]piperidin-1-yl]sulfonylphenyl]pyrimidin-4-yl]phenyl]methanol
PubChem CID68744869
Molecular FormulaC29H30FN5O3S
Molecular Weight547.66 g/mol
Exact Mass547.21
IUPAC Name[4-[5-amino-2-[4-[4-[(R)-amino-(4-fluorophenyl)methyl]piperidin-1-yl]sulfonylphenyl]pyrimidin-4-yl]phenyl]methanol
SMILESNc1cnc(-c2ccc(S(=O)(=O)N3CCC([C@@H](N)c4ccc(F)cc4)CC3)cc2)nc1-c1ccc(CO)cc1
InChIInChI=1S/C29H30FN5O3S/c30-24-9-5-20(6-10-24)27(32)21-13-15-35(16-14-21)39(37,38)25-11-7-23(8-12-25)29-33-17-26(31)28(34-29)22-3-1-19(18-36)2-4-22/h1-12,17,21,27,36H,13-16,18,31-32H2/t27-/m0/s1
InChIKeyMDNAAIFYPTXGFJ-MHZLTWQESA-N
XLogP4.12
TPSA135.43 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.66
LogP ≤ 54.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-[4-[4-[(R)-amino-(4-fluorophenyl)methyl]piperidin-1-yl]sulfonylphenyl]-4-(4-methoxyphenyl)pyrimidin-2-amine
CID 59242865
N-[4-[4-[(S)-amino-(4-fluorophenyl)methyl]piperidin-1-yl]sulfonylphenyl]-4-(3-methoxy-4-methylphenyl)pyrimidin-2-amine
CID 59242806
[4-[(R)-amino(cyclopropyl)methyl]phenyl]methanol
CID 130727327
4-(4-fluorophenyl)-2-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-1H-imidazole-5-carboxamide
CID 110092664
1-(4-fluorophenyl)sulfonylpiperidine-4-carbothioamide
CID 39426242
1-(4-fluorophenyl)sulfonyl-N-[[4-(2-methyl-1,3-thiazol-4-yl)phenyl]methyl]piperidine-4-carboxamide
CID 24509082
N-[(4-ethoxyphenyl)-phenylmethyl]-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide
CID 46441707
1-[1-[4-(methylsulfonylmethyl)phenyl]sulfonylpiperidin-4-yl]ethanamine;hydrochloride
CID 119975061
1-[1-[(6-amino-3-pyridinyl)sulfonyl]piperidin-4-yl]ethanol
CID 106835157
(4-fluorophenyl)methyl 4-(4-methylpiperidin-1-yl)sulfonylbenzoate
CID 7557858
N-(4-ethylphenyl)-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide
CID 1327593
O-[[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]methyl]hydroxylamine
CID 39390371

Frequently Asked Questions

What is the IUPAC name of [4-[5-amino-2-[4-[4-[(R)-amino-(4-fluorophenyl)methyl]piperidin-1-yl]sulfonylphenyl]pyrimidin-4-yl]phenyl]methanol?
The IUPAC name of [4-[5-amino-2-[4-[4-[(R)-amino-(4-fluorophenyl)methyl]piperidin-1-yl]sulfonylphenyl]pyrimidin-4-yl]phenyl]methanol (CID 68744869) is [4-[5-amino-2-[4-[4-[(R)-amino-(4-fluorophenyl)methyl]piperidin-1-yl]sulfonylphenyl]pyrimidin-4-yl]phenyl]methanol.
What is the SMILES notation for [4-[5-amino-2-[4-[4-[(R)-amino-(4-fluorophenyl)methyl]piperidin-1-yl]sulfonylphenyl]pyrimidin-4-yl]phenyl]methanol?
The canonical SMILES for [4-[5-amino-2-[4-[4-[(R)-amino-(4-fluorophenyl)methyl]piperidin-1-yl]sulfonylphenyl]pyrimidin-4-yl]phenyl]methanol is Nc1cnc(-c2ccc(S(=O)(=O)N3CCC([C@@H](N)c4ccc(F)cc4)CC3)cc2)nc1-c1ccc(CO)cc1.
What is the InChIKey of [4-[5-amino-2-[4-[4-[(R)-amino-(4-fluorophenyl)methyl]piperidin-1-yl]sulfonylphenyl]pyrimidin-4-yl]phenyl]methanol?
The InChIKey is MDNAAIFYPTXGFJ-MHZLTWQESA-N. The full InChI is InChI=1S/C29H30FN5O3S/c30-24-9-5-20(6-10-24)27(32)21-13-15-35(16-14-21)39(37,38)25-11-7-23(8-12-25)29-33-17-26(31)28(34-29)22-3-1-19(18-36)2-4-22/h1-12,17,21,27,36H,13-16,18,31-32H2/t27-/m0/s1.
What are the key properties of [4-[5-amino-2-[4-[4-[(R)-amino-(4-fluorophenyl)methyl]piperidin-1-yl]sulfonylphenyl]pyrimidin-4-yl]phenyl]methanol?
[4-[5-amino-2-[4-[4-[(R)-amino-(4-fluorophenyl)methyl]piperidin-1-yl]sulfonylphenyl]pyrimidin-4-yl]phenyl]methanol has a molecular weight of 547.66 g/mol, XLogP of 4.12, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-amino-2-[4-[4-[(R)-amino-(4-fluorophenyl)methyl]piperidin-1-yl]sulfonylphenyl]pyrimidin-4-yl]phenyl]methanol is sourced from PubChem (CID 68744869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).