ethane;1-methyl-3-phenyl-1-[6-[4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidin-4-yl]urea

C27H37N7O — CID 164983888

IUPACethane;1-methyl-3-phenyl-1-[6-[4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidin-4-yl]urea
SMILESCC.CC(C)N1CCN(c2ccc(Nc3cc(N(C)C(=O)Nc4ccccc4)ncn3)cc2)CC1
InChIInChI=1S/C25H31N7O.C2H6/c1-19(2)31-13-15-32(16-14-31)22-11-9-21(10-12-22)28-23-17-24(27-18-26-23)30(3)25(33)29-20-7-5-4-6-8-20;1-2/h4-12,17-19H,13-16H2,1-3H3,(H,29,33)(H,26,27,28);1-2H3
InChIKeyFWMNRWLNWAFZPZ-UHFFFAOYSA-N
MW475.64 g/mol
LogP5.45
Rot. Bonds6

About ethane;1-methyl-3-phenyl-1-[6-[4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidin-4-yl]urea

ethane;1-methyl-3-phenyl-1-[6-[4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidin-4-yl]urea (PubChem CID 164983888) has the molecular formula C27H37N7O and a molecular weight of 475.64 g/mol. Its IUPAC name is ethane;1-methyl-3-phenyl-1-[6-[4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidin-4-yl]urea.

Molecular Properties

Compound Nameethane;1-methyl-3-phenyl-1-[6-[4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidin-4-yl]urea
PubChem CID164983888
Molecular FormulaC27H37N7O
Molecular Weight475.64 g/mol
Exact Mass475.31
IUPAC Nameethane;1-methyl-3-phenyl-1-[6-[4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidin-4-yl]urea
SMILESCC.CC(C)N1CCN(c2ccc(Nc3cc(N(C)C(=O)Nc4ccccc4)ncn3)cc2)CC1
InChIInChI=1S/C25H31N7O.C2H6/c1-19(2)31-13-15-32(16-14-31)22-11-9-21(10-12-22)28-23-17-24(27-18-26-23)30(3)25(33)29-20-7-5-4-6-8-20;1-2/h4-12,17-19H,13-16H2,1-3H3,(H,29,33)(H,26,27,28);1-2H3
InChIKeyFWMNRWLNWAFZPZ-UHFFFAOYSA-N
XLogP5.45
TPSA76.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.64
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(3,5-dimethoxyphenyl)-1-methyl-1-[6-(4-piperazin-1-ylanilino)pyrimidin-4-yl]urea
CID 164788089
3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-1-[6-[[6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]urea
CID 23630307
6-N-methyl-4-N-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pyrimidine-4,6-diamine
CID 66670013
3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-1-[6-(4-piperazin-1-ylanilino)pyrimidin-4-yl]urea;ethane
CID 166113033
3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-1-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]urea;3-(2,6-dichlorophenyl)-1-methyl-1-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]urea;3-(3,5-dimethoxyphenyl)-1-methyl-1-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]urea;3-(2,6-dimethylphenyl)-1-methyl-1-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]urea;ethane;1-methyl-1-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-3-phenylurea
CID 165023371
3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[6-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1-methylurea;methane
CID 160581219
3-(2-chloro-5-methoxy-3-methylphenyl)-1-methyl-1-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]urea
CID 166717532
N-phenyl-6-(4-pyrrolidin-1-ylanilino)pyrimidine-4-carboxamide
CID 109355856
N-methyl-N-phenyl-6-(4-pyrrolidin-1-ylanilino)pyrimidine-4-carboxamide
CID 109356484
6-anilino-N-(4-piperidin-1-ylphenyl)pyrimidine-4-carboxamide
CID 109355759
tert-butyl 4-[4-[[6-[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl-methylamino]pyrimidin-4-yl]amino]phenyl]piperazine-1-carboxylate;3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-1-[6-(4-piperazin-1-ylanilino)pyrimidin-4-yl]urea
CID 165042329
4-(benzylamino)-6-[4-(4-propan-2-ylpiperazin-1-yl)anilino]pyridine-3-carboxamide
CID 46219366

Frequently Asked Questions

What is the IUPAC name of ethane;1-methyl-3-phenyl-1-[6-[4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidin-4-yl]urea?
The IUPAC name of ethane;1-methyl-3-phenyl-1-[6-[4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidin-4-yl]urea (CID 164983888) is ethane;1-methyl-3-phenyl-1-[6-[4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidin-4-yl]urea.
What is the SMILES notation for ethane;1-methyl-3-phenyl-1-[6-[4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidin-4-yl]urea?
The canonical SMILES for ethane;1-methyl-3-phenyl-1-[6-[4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidin-4-yl]urea is CC.CC(C)N1CCN(c2ccc(Nc3cc(N(C)C(=O)Nc4ccccc4)ncn3)cc2)CC1.
What is the InChIKey of ethane;1-methyl-3-phenyl-1-[6-[4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidin-4-yl]urea?
The InChIKey is FWMNRWLNWAFZPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N7O.C2H6/c1-19(2)31-13-15-32(16-14-31)22-11-9-21(10-12-22)28-23-17-24(27-18-26-23)30(3)25(33)29-20-7-5-4-6-8-20;1-2/h4-12,17-19H,13-16H2,1-3H3,(H,29,33)(H,26,27,28);1-2H3.
What are the key properties of ethane;1-methyl-3-phenyl-1-[6-[4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidin-4-yl]urea?
ethane;1-methyl-3-phenyl-1-[6-[4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidin-4-yl]urea has a molecular weight of 475.64 g/mol, XLogP of 5.45, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-methyl-3-phenyl-1-[6-[4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidin-4-yl]urea is sourced from PubChem (CID 164983888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).