3-[[2-[4-(4-benzylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-4-(tert-butylamino)cyclobut-3-ene-1,2-dione

C29H33N7O2 — CID 87312367

IUPAC3-[[2-[4-(4-benzylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-4-(tert-butylamino)cyclobut-3-ene-1,2-dione
SMILESCC(C)(C)Nc1c(Nc2ccnc(Nc3ccc(N4CCN(Cc5ccccc5)CC4)cc3)n2)c(=O)c1=O
InChIInChI=1S/C29H33N7O2/c1-29(2,3)34-25-24(26(37)27(25)38)32-23-13-14-30-28(33-23)31-21-9-11-22(12-10-21)36-17-15-35(16-18-36)19-20-7-5-4-6-8-20/h4-14,34H,15-19H2,1-3H3,(H2,30,31,32,33)
InChIKeyHRZNXBUKEDCEQM-UHFFFAOYSA-N
MW511.63 g/mol
LogP4.09
Rot. Bonds8

About 3-[[2-[4-(4-benzylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-4-(tert-butylamino)cyclobut-3-ene-1,2-dione

3-[[2-[4-(4-benzylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-4-(tert-butylamino)cyclobut-3-ene-1,2-dione (PubChem CID 87312367) has the molecular formula C29H33N7O2 and a molecular weight of 511.63 g/mol. Its IUPAC name is 3-[[2-[4-(4-benzylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-4-(tert-butylamino)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[[2-[4-(4-benzylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-4-(tert-butylamino)cyclobut-3-ene-1,2-dione
PubChem CID87312367
Molecular FormulaC29H33N7O2
Molecular Weight511.63 g/mol
Exact Mass511.27
IUPAC Name3-[[2-[4-(4-benzylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-4-(tert-butylamino)cyclobut-3-ene-1,2-dione
SMILESCC(C)(C)Nc1c(Nc2ccnc(Nc3ccc(N4CCN(Cc5ccccc5)CC4)cc3)n2)c(=O)c1=O
InChIInChI=1S/C29H33N7O2/c1-29(2,3)34-25-24(26(37)27(25)38)32-23-13-14-30-28(33-23)31-21-9-11-22(12-10-21)36-17-15-35(16-18-36)19-20-7-5-4-6-8-20/h4-14,34H,15-19H2,1-3H3,(H2,30,31,32,33)
InChIKeyHRZNXBUKEDCEQM-UHFFFAOYSA-N
XLogP4.09
TPSA102.49 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.63
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

3-(tert-butylamino)-4-[[2-[4-(1H-pyrazol-5-yl)anilino]pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione
CID 87312264
N-[4-(4-benzylpiperazin-1-yl)phenyl]-4-(2-methyl-1,3-thiazol-4-yl)pyrimidin-2-amine
CID 11487559
2-[4-[[4-[[2-(tert-butylamino)-3,4-dioxocyclobuten-1-yl]amino]pyrimidin-2-yl]amino]phenyl]-N-(pyridin-3-ylmethyl)acetamide
CID 87312515
4-(4-benzylpiperazin-1-yl)-N-(4-propan-2-ylphenyl)pyrimidin-2-amine
CID 112896286
3-(tert-butylamino)-4-[[2-[(2-methyl-1,3-benzothiazol-5-yl)amino]pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione
CID 87312330
4-(4-benzylpiperazin-1-yl)-N-ethylaniline
CID 19911465
2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-(1-phenylethyl)pyrimidine-2,4-diamine
CID 112890634
2-(4-benzylpiperazin-1-yl)-N-(4-propan-2-ylphenyl)pyrimidin-4-amine
CID 112896348
N-[4-(4-benzylpiperazin-1-yl)phenyl]-4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-amine
CID 142395589
N-[4-(4-benzylpiperazin-1-yl)phenyl]-3-(pyrimidin-2-ylamino)propanamide
CID 55699535
4-N-(4-methylphenyl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 112901954
2-[[2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]benzenesulfinic acid
CID 153351215

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[4-(4-benzylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-4-(tert-butylamino)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[[2-[4-(4-benzylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-4-(tert-butylamino)cyclobut-3-ene-1,2-dione (CID 87312367) is 3-[[2-[4-(4-benzylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-4-(tert-butylamino)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[[2-[4-(4-benzylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-4-(tert-butylamino)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[[2-[4-(4-benzylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-4-(tert-butylamino)cyclobut-3-ene-1,2-dione is CC(C)(C)Nc1c(Nc2ccnc(Nc3ccc(N4CCN(Cc5ccccc5)CC4)cc3)n2)c(=O)c1=O.
What is the InChIKey of 3-[[2-[4-(4-benzylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-4-(tert-butylamino)cyclobut-3-ene-1,2-dione?
The InChIKey is HRZNXBUKEDCEQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N7O2/c1-29(2,3)34-25-24(26(37)27(25)38)32-23-13-14-30-28(33-23)31-21-9-11-22(12-10-21)36-17-15-35(16-18-36)19-20-7-5-4-6-8-20/h4-14,34H,15-19H2,1-3H3,(H2,30,31,32,33).
What are the key properties of 3-[[2-[4-(4-benzylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-4-(tert-butylamino)cyclobut-3-ene-1,2-dione?
3-[[2-[4-(4-benzylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-4-(tert-butylamino)cyclobut-3-ene-1,2-dione has a molecular weight of 511.63 g/mol, XLogP of 4.09, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[4-(4-benzylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-4-(tert-butylamino)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 87312367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).