[4-[3-(dimethylamino)propyl]piperazin-1-yl]-[4-[[4-[4-(3-hydroxy-2-methylpropyl)sulfanylphenyl]pyrimidin-2-yl]amino]phenyl]methanone

C30H40N6O2S — CID 142946276

IUPAC[4-[3-(dimethylamino)propyl]piperazin-1-yl]-[4-[[4-[4-(3-hydroxy-2-methylpropyl)sulfanylphenyl]pyrimidin-2-yl]amino]phenyl]methanone
SMILESCC(CO)CSc1ccc(-c2ccnc(Nc3ccc(C(=O)N4CCN(CCCN(C)C)CC4)cc3)n2)cc1
InChIInChI=1S/C30H40N6O2S/c1-23(21-37)22-39-27-11-7-24(8-12-27)28-13-14-31-30(33-28)32-26-9-5-25(6-10-26)29(38)36-19-17-35(18-20-36)16-4-15-34(2)3/h5-14,23,37H,4,15-22H2,1-3H3,(H,31,32,33)
InChIKeyJRERIEJOYMPHBE-UHFFFAOYSA-N
MW548.76 g/mol
LogP4.32
Rot. Bonds12

About [4-[3-(dimethylamino)propyl]piperazin-1-yl]-[4-[[4-[4-(3-hydroxy-2-methylpropyl)sulfanylphenyl]pyrimidin-2-yl]amino]phenyl]methanone

[4-[3-(dimethylamino)propyl]piperazin-1-yl]-[4-[[4-[4-(3-hydroxy-2-methylpropyl)sulfanylphenyl]pyrimidin-2-yl]amino]phenyl]methanone (PubChem CID 142946276) has the molecular formula C30H40N6O2S and a molecular weight of 548.76 g/mol. Its IUPAC name is [4-[3-(dimethylamino)propyl]piperazin-1-yl]-[4-[[4-[4-(3-hydroxy-2-methylpropyl)sulfanylphenyl]pyrimidin-2-yl]amino]phenyl]methanone.

Molecular Properties

Compound Name[4-[3-(dimethylamino)propyl]piperazin-1-yl]-[4-[[4-[4-(3-hydroxy-2-methylpropyl)sulfanylphenyl]pyrimidin-2-yl]amino]phenyl]methanone
PubChem CID142946276
Molecular FormulaC30H40N6O2S
Molecular Weight548.76 g/mol
Exact Mass548.29
IUPAC Name[4-[3-(dimethylamino)propyl]piperazin-1-yl]-[4-[[4-[4-(3-hydroxy-2-methylpropyl)sulfanylphenyl]pyrimidin-2-yl]amino]phenyl]methanone
SMILESCC(CO)CSc1ccc(-c2ccnc(Nc3ccc(C(=O)N4CCN(CCCN(C)C)CC4)cc3)n2)cc1
InChIInChI=1S/C30H40N6O2S/c1-23(21-37)22-39-27-11-7-24(8-12-27)28-13-14-31-30(33-28)32-26-9-5-25(6-10-26)29(38)36-19-17-35(18-20-36)16-4-15-34(2)3/h5-14,23,37H,4,15-22H2,1-3H3,(H,31,32,33)
InChIKeyJRERIEJOYMPHBE-UHFFFAOYSA-N
XLogP4.32
TPSA84.83 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.76
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-(4-methylphenyl)-4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)benzenesulfonamide
CID 2343643
4-{4-[4-(Piperazine-1-sulfonyl)-phenyl]-pyrimidin-2-ylamino}-benzamide
CID 44353953
1-(4-{4-[4-(Piperazine-1-sulfonyl)-phenyl]-pyrimidin-2-ylamino}-phenyl)-ethanone
CID 44353954
(4-(4-(Benzo[b]thiophen-2-yl)pyrimidin-2-ylamino)phenyl)(4-(dimethylamino)piperidin-1-yl)methanone
CID 44406419
(4-(4-(5-(3-Amino-3-methylbut-1-ynyl)thiophen-2-yl)pyrimidin-2-ylamino)phenyl)(4-(pyrrolidin-1-yl)piperidin-1-yl)methanone
CID 44406549
(4-(4-(5-(3-Amino-3-methylbutyl)thiophen-2-yl)pyrimidin-2-ylamino)phenyl)(4-(pyrrolidin-1-yl)piperidin-1-yl)methanone
CID 44406565
N-(2-methyl-4-(5-(2-(4-(4-(pyrrolidin-1-yl)piperidine-1-carbonyl)phenylamino)pyrimidin-4-yl)thiophen-2-yl)butan-2-yl)acetamide
CID 44406581
(4-(4-(5-(3-Amino-3-ethylpentyl)thiophen-2-yl)pyrimidin-2-ylamino)phenyl)(4-(pyrrolidin-1-yl)piperidin-1-yl)methanone
CID 44406586
(4-(4-(5-(3-Hydroxy-3-methylbutyl)thiophen-2-yl)pyrimidin-2-ylamino)phenyl)(4-(pyrrolidin-1-yl)piperidin-1-yl)methanone
CID 44406614
(4-(4-(5-(4-Hydroxybutyl)thiophen-2-yl)pyrimidin-2-ylamino)phenyl)(4-(pyrrolidin-1-yl)piperidin-1-yl)methanone
CID 44406635
(4-(4-(5-(3-Methoxypropyl)thiophen-2-yl)pyrimidin-2-ylamino)phenyl)(4-(pyrrolidin-1-yl)piperidin-1-yl)methanone
CID 44406636
[4-(Benzylamino)phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 118708992

Frequently Asked Questions

What is the IUPAC name of [4-[3-(dimethylamino)propyl]piperazin-1-yl]-[4-[[4-[4-(3-hydroxy-2-methylpropyl)sulfanylphenyl]pyrimidin-2-yl]amino]phenyl]methanone?
The IUPAC name of [4-[3-(dimethylamino)propyl]piperazin-1-yl]-[4-[[4-[4-(3-hydroxy-2-methylpropyl)sulfanylphenyl]pyrimidin-2-yl]amino]phenyl]methanone (CID 142946276) is [4-[3-(dimethylamino)propyl]piperazin-1-yl]-[4-[[4-[4-(3-hydroxy-2-methylpropyl)sulfanylphenyl]pyrimidin-2-yl]amino]phenyl]methanone.
What is the SMILES notation for [4-[3-(dimethylamino)propyl]piperazin-1-yl]-[4-[[4-[4-(3-hydroxy-2-methylpropyl)sulfanylphenyl]pyrimidin-2-yl]amino]phenyl]methanone?
The canonical SMILES for [4-[3-(dimethylamino)propyl]piperazin-1-yl]-[4-[[4-[4-(3-hydroxy-2-methylpropyl)sulfanylphenyl]pyrimidin-2-yl]amino]phenyl]methanone is CC(CO)CSc1ccc(-c2ccnc(Nc3ccc(C(=O)N4CCN(CCCN(C)C)CC4)cc3)n2)cc1.
What is the InChIKey of [4-[3-(dimethylamino)propyl]piperazin-1-yl]-[4-[[4-[4-(3-hydroxy-2-methylpropyl)sulfanylphenyl]pyrimidin-2-yl]amino]phenyl]methanone?
The InChIKey is JRERIEJOYMPHBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N6O2S/c1-23(21-37)22-39-27-11-7-24(8-12-27)28-13-14-31-30(33-28)32-26-9-5-25(6-10-26)29(38)36-19-17-35(18-20-36)16-4-15-34(2)3/h5-14,23,37H,4,15-22H2,1-3H3,(H,31,32,33).
What are the key properties of [4-[3-(dimethylamino)propyl]piperazin-1-yl]-[4-[[4-[4-(3-hydroxy-2-methylpropyl)sulfanylphenyl]pyrimidin-2-yl]amino]phenyl]methanone?
[4-[3-(dimethylamino)propyl]piperazin-1-yl]-[4-[[4-[4-(3-hydroxy-2-methylpropyl)sulfanylphenyl]pyrimidin-2-yl]amino]phenyl]methanone has a molecular weight of 548.76 g/mol, XLogP of 4.32, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(dimethylamino)propyl]piperazin-1-yl]-[4-[[4-[4-(3-hydroxy-2-methylpropyl)sulfanylphenyl]pyrimidin-2-yl]amino]phenyl]methanone is sourced from PubChem (CID 142946276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).