1-[4-[[6-(2,5-dichloro-N-prop-2-ynylanilino)pyrimidin-4-yl]amino]phenoxy]-3-(dimethylamino)propan-2-ol

C24H25Cl2N5O2 — CID 6538983

IUPAC1-[4-[[6-(2,5-dichloro-N-prop-2-ynylanilino)pyrimidin-4-yl]amino]phenoxy]-3-(dimethylamino)propan-2-ol
SMILESC#CCN(c1cc(Nc2ccc(OCC(O)CN(C)C)cc2)ncn1)c1cc(Cl)ccc1Cl
InChIInChI=1S/C24H25Cl2N5O2/c1-4-11-31(22-12-17(25)5-10-21(22)26)24-13-23(27-16-28-24)29-18-6-8-20(9-7-18)33-15-19(32)14-30(2)3/h1,5-10,12-13,16,19,32H,11,14-15H2,2-3H3,(H,27,28,29)
InChIKeyJRTSBKRFLSGRIV-UHFFFAOYSA-N
MW486.40 g/mol
LogP4.60
Rot. Bonds10

About 1-[4-[[6-(2,5-dichloro-N-prop-2-ynylanilino)pyrimidin-4-yl]amino]phenoxy]-3-(dimethylamino)propan-2-ol

1-[4-[[6-(2,5-dichloro-N-prop-2-ynylanilino)pyrimidin-4-yl]amino]phenoxy]-3-(dimethylamino)propan-2-ol (PubChem CID 6538983) has the molecular formula C24H25Cl2N5O2 and a molecular weight of 486.40 g/mol. Its IUPAC name is 1-[4-[[6-(2,5-dichloro-N-prop-2-ynylanilino)pyrimidin-4-yl]amino]phenoxy]-3-(dimethylamino)propan-2-ol.

Molecular Properties

Compound Name1-[4-[[6-(2,5-dichloro-N-prop-2-ynylanilino)pyrimidin-4-yl]amino]phenoxy]-3-(dimethylamino)propan-2-ol
PubChem CID6538983
Molecular FormulaC24H25Cl2N5O2
Molecular Weight486.40 g/mol
Exact Mass485.14
IUPAC Name1-[4-[[6-(2,5-dichloro-N-prop-2-ynylanilino)pyrimidin-4-yl]amino]phenoxy]-3-(dimethylamino)propan-2-ol
SMILESC#CCN(c1cc(Nc2ccc(OCC(O)CN(C)C)cc2)ncn1)c1cc(Cl)ccc1Cl
InChIInChI=1S/C24H25Cl2N5O2/c1-4-11-31(22-12-17(25)5-10-21(22)26)24-13-23(27-16-28-24)29-18-6-8-20(9-7-18)33-15-19(32)14-30(2)3/h1,5-10,12-13,16,19,32H,11,14-15H2,2-3H3,(H,27,28,29)
InChIKeyJRTSBKRFLSGRIV-UHFFFAOYSA-N
XLogP4.60
TPSA73.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.40
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-[4-[[6-(2,5-dichloro-N-prop-2-ynylanilino)pyrimidin-4-yl]amino]phenoxy]-3-(dimethylamino)propan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-bromo-2-N-{4-[3-(dimethylamino)-2-hydroxypropoxy]phenyl}-4-N-phenylpyrimidine-2,4-diamine
CID 3496894
4-N-(2,5-dichlorophenyl)-2-N-{4-[3-(dimethylamino)-2-hydroxypropoxy]phenyl}pyrimidine-2,4-diamine
CID 4475481
2-[(2,5-Dichlorophenyl)[6-({4-[3-(dimethylamino)-2-hydroxypropoxy]phenyl}amino)pyrimidin-4-yl]amino]acetonitrile
CID 6538981
3-[(2,5-Dichlorophenyl)[6-({4-[3-(dimethylamino)-2-hydroxypropoxy]phenyl}amino)pyrimidin-4-yl]amino]propanenitrile
CID 6538982
2-[(2,5-Dichlorophenyl)[2-({4-[3-(dimethylamino)-2-hydroxypropoxy]phenyl}amino)pyrimidin-4-yl]amino]acetonitrile
CID 6538998
2,4-Bis anilino pyrimidine deriv. 19
CID 6539002
2,4-Bis anilino pyrimidine deriv. 22
CID 6539005
(2S)-1-[4-({6-[(2,6-Difluorophenyl)amino]-4-pyrimidinyl}amino)phenoxy]-3-(dimethylamino)-2-propanol
CID 445950
(2S)-1-[4-({4-[(2,5-Dichlorophenyl)amino]-2-pyrimidinyl}amino)phenoxy]-3-(dimethylamino)-2-propanol
CID 445953
(2R)-1-{4-[(4-Anilino-5-bromo-2-pyrimidinyl)amino]phenoxy}-3-(dimethylamino)-2-propanol
CID 445957
4,6-Bis anilino pyrimidine deriv. 10
CID 6538980
2,4-Bis anilino pyrimidine deriv. 2
CID 6538986

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[6-(2,5-dichloro-N-prop-2-ynylanilino)pyrimidin-4-yl]amino]phenoxy]-3-(dimethylamino)propan-2-ol?
The IUPAC name of 1-[4-[[6-(2,5-dichloro-N-prop-2-ynylanilino)pyrimidin-4-yl]amino]phenoxy]-3-(dimethylamino)propan-2-ol (CID 6538983) is 1-[4-[[6-(2,5-dichloro-N-prop-2-ynylanilino)pyrimidin-4-yl]amino]phenoxy]-3-(dimethylamino)propan-2-ol.
What is the SMILES notation for 1-[4-[[6-(2,5-dichloro-N-prop-2-ynylanilino)pyrimidin-4-yl]amino]phenoxy]-3-(dimethylamino)propan-2-ol?
The canonical SMILES for 1-[4-[[6-(2,5-dichloro-N-prop-2-ynylanilino)pyrimidin-4-yl]amino]phenoxy]-3-(dimethylamino)propan-2-ol is C#CCN(c1cc(Nc2ccc(OCC(O)CN(C)C)cc2)ncn1)c1cc(Cl)ccc1Cl.
What is the InChIKey of 1-[4-[[6-(2,5-dichloro-N-prop-2-ynylanilino)pyrimidin-4-yl]amino]phenoxy]-3-(dimethylamino)propan-2-ol?
The InChIKey is JRTSBKRFLSGRIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25Cl2N5O2/c1-4-11-31(22-12-17(25)5-10-21(22)26)24-13-23(27-16-28-24)29-18-6-8-20(9-7-18)33-15-19(32)14-30(2)3/h1,5-10,12-13,16,19,32H,11,14-15H2,2-3H3,(H,27,28,29).
What are the key properties of 1-[4-[[6-(2,5-dichloro-N-prop-2-ynylanilino)pyrimidin-4-yl]amino]phenoxy]-3-(dimethylamino)propan-2-ol?
1-[4-[[6-(2,5-dichloro-N-prop-2-ynylanilino)pyrimidin-4-yl]amino]phenoxy]-3-(dimethylamino)propan-2-ol has a molecular weight of 486.40 g/mol, XLogP of 4.60, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[6-(2,5-dichloro-N-prop-2-ynylanilino)pyrimidin-4-yl]amino]phenoxy]-3-(dimethylamino)propan-2-ol is sourced from PubChem (CID 6538983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).