2-N-[4-(cyclopropylmethoxy)-3,5-difluorophenyl]-5-[(3R)-3-methylpiperazin-1-yl]-4-N-(oxan-4-yl)pyrimidine-2,4-diamine

C24H32F2N6O2 — CID 155803648

IUPAC2-N-[4-(cyclopropylmethoxy)-3,5-difluorophenyl]-5-[(3R)-3-methylpiperazin-1-yl]-4-N-(oxan-4-yl)pyrimidine-2,4-diamine
SMILESC[C@@H]1CN(c2cnc(Nc3cc(F)c(OCC4CC4)c(F)c3)nc2NC2CCOCC2)CCN1
InChIInChI=1S/C24H32F2N6O2/c1-15-13-32(7-6-27-15)21-12-28-24(31-23(21)29-17-4-8-33-9-5-17)30-18-10-19(25)22(20(26)11-18)34-14-16-2-3-16/h10-12,15-17,27H,2-9,13-14H2,1H3,(H2,28,29,30,31)/t15-/m1/s1
InChIKeyFPYULJCYPOLXGV-OAHLLOKOSA-N
MW474.56 g/mol
LogP3.68
Rot. Bonds8

About 2-N-[4-(cyclopropylmethoxy)-3,5-difluorophenyl]-5-[(3R)-3-methylpiperazin-1-yl]-4-N-(oxan-4-yl)pyrimidine-2,4-diamine

2-N-[4-(cyclopropylmethoxy)-3,5-difluorophenyl]-5-[(3R)-3-methylpiperazin-1-yl]-4-N-(oxan-4-yl)pyrimidine-2,4-diamine (PubChem CID 155803648) has the molecular formula C24H32F2N6O2 and a molecular weight of 474.56 g/mol. Its IUPAC name is 2-N-[4-(cyclopropylmethoxy)-3,5-difluorophenyl]-5-[(3R)-3-methylpiperazin-1-yl]-4-N-(oxan-4-yl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[4-(cyclopropylmethoxy)-3,5-difluorophenyl]-5-[(3R)-3-methylpiperazin-1-yl]-4-N-(oxan-4-yl)pyrimidine-2,4-diamine
PubChem CID155803648
Molecular FormulaC24H32F2N6O2
Molecular Weight474.56 g/mol
Exact Mass474.26
IUPAC Name2-N-[4-(cyclopropylmethoxy)-3,5-difluorophenyl]-5-[(3R)-3-methylpiperazin-1-yl]-4-N-(oxan-4-yl)pyrimidine-2,4-diamine
SMILESC[C@@H]1CN(c2cnc(Nc3cc(F)c(OCC4CC4)c(F)c3)nc2NC2CCOCC2)CCN1
InChIInChI=1S/C24H32F2N6O2/c1-15-13-32(7-6-27-15)21-12-28-24(31-23(21)29-17-4-8-33-9-5-17)30-18-10-19(25)22(20(26)11-18)34-14-16-2-3-16/h10-12,15-17,27H,2-9,13-14H2,1H3,(H2,28,29,30,31)/t15-/m1/s1
InChIKeyFPYULJCYPOLXGV-OAHLLOKOSA-N
XLogP3.68
TPSA83.57 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.56
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-N-[4-(cyclopropylmethoxy)-3,5-difluorophenyl]-5-[(3R)-3-methylpiperazin-1-yl]-4-N-(oxan-4-yl)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-fluoro-N,N'-bis(4-methoxyphenyl)pyrimidine-2,4-diamine
CID 802942
2,4-Bis anilino pyrimidine deriv. 21
CID 6539004
N-(4-(3-(4-(pyrimidin-2-yl)piperazin-1-yl)propoxy)phenyl)acetamide (2g)
CID 91937745
5-Chloro-N~4~-Cyclopropyl-N~2~-[4-(2-Methoxyethoxy)phenyl]pyrimidine-2,4-Diamine
CID 54765323
(5-Fluoro-4-morpholin-4-ylpyrimidin-2-yl)(4-methoxyphenyl)amine
CID 2210271
N-(2-morpholin-4-yl-ethyl)-N'-(4-trifluoromethoxy-phenyl)-pyrimidine-4,6-diamine
CID 5312285
(4-{2-[4-(4-Methoxy-phenyl)-piperazin-1-yl]-ethyl}-cyclohexyl)-pyrimidin-2-yl-amine
CID 10786891
4-(6-amino-5-((methoxyimino)methyl)pyrimidin-4-yl)-N-(4-isopropoxyphenyl)piperazine-1-carboxamide
CID 12004372
5-methyl-N4-(2-morpholinoethyl)-N6-(4-(trifluoromethoxy)phenyl)pyrimidine-4,6-diamine
CID 44194781
4-(6-amino-5-((ethoxyimino)methyl)pyrimidin-4-yl)-N-(4-isopropoxyphenyl)piperazine-1-carboxamide
CID 44433510
3-[4-(2,4-difluorophenoxy)piperidin-1-yl]-7-methyl-N-propan-2-ylpyrido[3,4-b]pyrazin-2-amine
CID 91827633
1-[4-(difluoromethoxy)phenyl]-3-[(3S)-1-[2-(methylamino)pyrimidin-4-yl]pyrrolidin-3-yl]urea
CID 117995668

Frequently Asked Questions

What is the IUPAC name of 2-N-[4-(cyclopropylmethoxy)-3,5-difluorophenyl]-5-[(3R)-3-methylpiperazin-1-yl]-4-N-(oxan-4-yl)pyrimidine-2,4-diamine?
The IUPAC name of 2-N-[4-(cyclopropylmethoxy)-3,5-difluorophenyl]-5-[(3R)-3-methylpiperazin-1-yl]-4-N-(oxan-4-yl)pyrimidine-2,4-diamine (CID 155803648) is 2-N-[4-(cyclopropylmethoxy)-3,5-difluorophenyl]-5-[(3R)-3-methylpiperazin-1-yl]-4-N-(oxan-4-yl)pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[4-(cyclopropylmethoxy)-3,5-difluorophenyl]-5-[(3R)-3-methylpiperazin-1-yl]-4-N-(oxan-4-yl)pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[4-(cyclopropylmethoxy)-3,5-difluorophenyl]-5-[(3R)-3-methylpiperazin-1-yl]-4-N-(oxan-4-yl)pyrimidine-2,4-diamine is C[C@@H]1CN(c2cnc(Nc3cc(F)c(OCC4CC4)c(F)c3)nc2NC2CCOCC2)CCN1.
What is the InChIKey of 2-N-[4-(cyclopropylmethoxy)-3,5-difluorophenyl]-5-[(3R)-3-methylpiperazin-1-yl]-4-N-(oxan-4-yl)pyrimidine-2,4-diamine?
The InChIKey is FPYULJCYPOLXGV-OAHLLOKOSA-N. The full InChI is InChI=1S/C24H32F2N6O2/c1-15-13-32(7-6-27-15)21-12-28-24(31-23(21)29-17-4-8-33-9-5-17)30-18-10-19(25)22(20(26)11-18)34-14-16-2-3-16/h10-12,15-17,27H,2-9,13-14H2,1H3,(H2,28,29,30,31)/t15-/m1/s1.
What are the key properties of 2-N-[4-(cyclopropylmethoxy)-3,5-difluorophenyl]-5-[(3R)-3-methylpiperazin-1-yl]-4-N-(oxan-4-yl)pyrimidine-2,4-diamine?
2-N-[4-(cyclopropylmethoxy)-3,5-difluorophenyl]-5-[(3R)-3-methylpiperazin-1-yl]-4-N-(oxan-4-yl)pyrimidine-2,4-diamine has a molecular weight of 474.56 g/mol, XLogP of 3.68, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[4-(cyclopropylmethoxy)-3,5-difluorophenyl]-5-[(3R)-3-methylpiperazin-1-yl]-4-N-(oxan-4-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 155803648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).