2-N-(5-ethynyl-4-methyl-2-propan-2-yloxyphenyl)-5-methyl-4-N-[2-[(propan-2-ylamino)oxymethyl]phenyl]pyrimidine-2,4-diamine

C27H33N5O2 — CID 88895191

IUPAC2-N-(5-ethynyl-4-methyl-2-propan-2-yloxyphenyl)-5-methyl-4-N-[2-[(propan-2-ylamino)oxymethyl]phenyl]pyrimidine-2,4-diamine
SMILESC#Cc1cc(Nc2ncc(C)c(Nc3ccccc3CONC(C)C)n2)c(OC(C)C)cc1C
InChIInChI=1S/C27H33N5O2/c1-8-21-14-24(25(13-19(21)6)34-18(4)5)30-27-28-15-20(7)26(31-27)29-23-12-10-9-11-22(23)16-33-32-17(2)3/h1,9-15,17-18,32H,16H2,2-7H3,(H2,28,29,30,31)
InChIKeyMBLQYHMPOQINEF-UHFFFAOYSA-N
MW459.59 g/mol
LogP5.78
Rot. Bonds10

About 2-N-(5-ethynyl-4-methyl-2-propan-2-yloxyphenyl)-5-methyl-4-N-[2-[(propan-2-ylamino)oxymethyl]phenyl]pyrimidine-2,4-diamine

2-N-(5-ethynyl-4-methyl-2-propan-2-yloxyphenyl)-5-methyl-4-N-[2-[(propan-2-ylamino)oxymethyl]phenyl]pyrimidine-2,4-diamine (PubChem CID 88895191) has the molecular formula C27H33N5O2 and a molecular weight of 459.59 g/mol. Its IUPAC name is 2-N-(5-ethynyl-4-methyl-2-propan-2-yloxyphenyl)-5-methyl-4-N-[2-[(propan-2-ylamino)oxymethyl]phenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(5-ethynyl-4-methyl-2-propan-2-yloxyphenyl)-5-methyl-4-N-[2-[(propan-2-ylamino)oxymethyl]phenyl]pyrimidine-2,4-diamine
PubChem CID88895191
Molecular FormulaC27H33N5O2
Molecular Weight459.59 g/mol
Exact Mass459.26
IUPAC Name2-N-(5-ethynyl-4-methyl-2-propan-2-yloxyphenyl)-5-methyl-4-N-[2-[(propan-2-ylamino)oxymethyl]phenyl]pyrimidine-2,4-diamine
SMILESC#Cc1cc(Nc2ncc(C)c(Nc3ccccc3CONC(C)C)n2)c(OC(C)C)cc1C
InChIInChI=1S/C27H33N5O2/c1-8-21-14-24(25(13-19(21)6)34-18(4)5)30-27-28-15-20(7)26(31-27)29-23-12-10-9-11-22(23)16-33-32-17(2)3/h1,9-15,17-18,32H,16H2,2-7H3,(H2,28,29,30,31)
InChIKeyMBLQYHMPOQINEF-UHFFFAOYSA-N
XLogP5.78
TPSA80.33 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.59
LogP ≤ 55.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-N-(5-ethynyl-4-methyl-2-propan-2-yloxyphenyl)-5-methyl-4-N-[2-[(propan-2-ylamino)oxymethyl]phenyl]pyrimidine-2,4-diamine 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-methyl-2-N,4-N-bis(2-methylphenyl)pyrimidine-2,4-diamine
CID 22060421
2-N,4-N-bis(2-chlorophenyl)-5-methylpyrimidine-2,4-diamine
CID 5271601
5-methyl-2-N-(5-methyl-4-piperidin-4-yl-2-propan-2-yloxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 71764054
2-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-4-propan-2-yloxyphenyl]acetaldehyde
CID 87673119
2-N-[4-[1-(2-methoxyethyl)piperidin-4-yl]-5-methyl-2-propan-2-yloxyphenyl]-5-methyl-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 71764604
1-[2-[[2-[(5-methoxy-3-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one
CID 147927899
2-N-[4-[(1R,2S,4R)-2,4-bis(dimethylamino)cyclohexyl]-5-methyl-2-propan-2-yloxyphenyl]-5-methyl-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 71088587
formaldehyde;2-[[5-methyl-2-[4-methyl-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2-propan-2-yloxyanilino]pyrimidin-4-yl]amino]benzaldehyde;2-methylpropane;propane
CID 143694648
5-methyl-2-N,4-N-bis(2-phenylphenyl)pyrimidine-2,4-diamine
CID 22060710
4-N-[2-(difluoromethoxy)phenyl]-2-N,5-dimethylpyrimidine-2,4-diamine
CID 80754579
5-methyl-2-N-[4-methyl-5-(6-morpholin-4-yl-3-pyridinyl)-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 59764494
4-N-(2-ethoxyphenyl)-2-N,5-dimethylpyrimidine-2,4-diamine
CID 80763275

Frequently Asked Questions

What is the IUPAC name of 2-N-(5-ethynyl-4-methyl-2-propan-2-yloxyphenyl)-5-methyl-4-N-[2-[(propan-2-ylamino)oxymethyl]phenyl]pyrimidine-2,4-diamine?
The IUPAC name of 2-N-(5-ethynyl-4-methyl-2-propan-2-yloxyphenyl)-5-methyl-4-N-[2-[(propan-2-ylamino)oxymethyl]phenyl]pyrimidine-2,4-diamine (CID 88895191) is 2-N-(5-ethynyl-4-methyl-2-propan-2-yloxyphenyl)-5-methyl-4-N-[2-[(propan-2-ylamino)oxymethyl]phenyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(5-ethynyl-4-methyl-2-propan-2-yloxyphenyl)-5-methyl-4-N-[2-[(propan-2-ylamino)oxymethyl]phenyl]pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(5-ethynyl-4-methyl-2-propan-2-yloxyphenyl)-5-methyl-4-N-[2-[(propan-2-ylamino)oxymethyl]phenyl]pyrimidine-2,4-diamine is C#Cc1cc(Nc2ncc(C)c(Nc3ccccc3CONC(C)C)n2)c(OC(C)C)cc1C.
What is the InChIKey of 2-N-(5-ethynyl-4-methyl-2-propan-2-yloxyphenyl)-5-methyl-4-N-[2-[(propan-2-ylamino)oxymethyl]phenyl]pyrimidine-2,4-diamine?
The InChIKey is MBLQYHMPOQINEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O2/c1-8-21-14-24(25(13-19(21)6)34-18(4)5)30-27-28-15-20(7)26(31-27)29-23-12-10-9-11-22(23)16-33-32-17(2)3/h1,9-15,17-18,32H,16H2,2-7H3,(H2,28,29,30,31).
What are the key properties of 2-N-(5-ethynyl-4-methyl-2-propan-2-yloxyphenyl)-5-methyl-4-N-[2-[(propan-2-ylamino)oxymethyl]phenyl]pyrimidine-2,4-diamine?
2-N-(5-ethynyl-4-methyl-2-propan-2-yloxyphenyl)-5-methyl-4-N-[2-[(propan-2-ylamino)oxymethyl]phenyl]pyrimidine-2,4-diamine has a molecular weight of 459.59 g/mol, XLogP of 5.78, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(5-ethynyl-4-methyl-2-propan-2-yloxyphenyl)-5-methyl-4-N-[2-[(propan-2-ylamino)oxymethyl]phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 88895191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).