6-[3-[2-chloro-5-[[2-[[4-fluoro-5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]phenoxy]-2-methylpropyl]-4-N-(4-chloro-3-propan-2-yloxyphenyl)-2-N-[3,5-difluoro-4-(1-methylpiperidin-4-yl)phenyl]-5-methylpyrimidine-2,4-diamine

C52H60Cl2F3N11O2 — CID 162732517

About 6-[3-[2-chloro-5-[[2-[[4-fluoro-5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]phenoxy]-2-methylpropyl]-4-N-(4-chloro-3-propan-2-yloxyphenyl)-2-N-[3,5-difluoro-4-(1-methylpiperidin-4-yl)phenyl]-5-methylpyrimidine-2,4-diamine

6-[3-[2-chloro-5-[[2-[[4-fluoro-5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]phenoxy]-2-methylpropyl]-4-N-(4-chloro-3-propan-2-yloxyphenyl)-2-N-[3,5-difluoro-4-(1-methylpiperidin-4-yl)phenyl]-5-methylpyrimidine-2,4-diamine (PubChem CID 162732517) has the molecular formula C52H60Cl2F3N11O2 and a molecular weight of 999.03 g/mol. Its IUPAC name is 6-[3-[2-chloro-5-[[2-[[4-fluoro-5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]phenoxy]-2-methylpropyl]-4-N-(4-chloro-3-propan-2-yloxyphenyl)-2-N-[3,5-difluoro-4-(1-methylpiperidin-4-yl)phenyl]-5-methylpyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 6-[3-[2-chloro-5-[[2-[[4-fluoro-5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]phenoxy]-2-methylpropyl]-4-N-(4-chloro-3-propan-2-yloxyphenyl)-2-N-[3,5-difluoro-4-(1-methylpiperidin-4-yl)phenyl]-5-methylpyrimidine-2,4-diamine
• PubChem CID: 162732517
• Molecular Formula: C52H60Cl2F3N11O2
• Molecular Weight: 999.03 g/mol
• Exact Mass: 997.43
• IUPAC Name: 6-[3-[2-chloro-5-[[2-[[4-fluoro-5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]phenoxy]-2-methylpropyl]-4-N-(4-chloro-3-propan-2-yloxyphenyl)-2-N-[3,5-difluoro-4-(1-methylpiperidin-4-yl)phenyl]-5-methylpyrimidine-2,4-diamine
• SMILES: Cc1cnc(Nc2cc(F)c(C3CCN(C)CC3)cn2)nc1Nc1ccc(Cl)c(OCC(C)Cc2nc(Nc3cc(F)c(C4CCN(C)CC4)c(F)c3)nc(Nc3ccc(Cl)c(OC(C)C)c3)c2C)c1
• InChI: InChI=1S/C52H60Cl2F3N11O2/c1-29(2)70-46-24-36(9-11-40(46)54)61-50-32(5)44(63-52(66-50)62-37-21-42(56)48(43(57)22-37)34-14-18-68(7)19-15-34)20-30(3)28-69-45-23-35(8-10-39(45)53)60-49-31(4)26-59-51(65-49)64-47-25-41(55)38(27-58-47)33-12-16-67(6)17-13-33/h8-11,21-27,29-30,33-34H,12-20,28H2,1-7H3,(H2,61,62,63,66)(H2,58,59,60,64,65)
• InChIKey: FWZUZFBCHGJAFJ-UHFFFAOYSA-N
• XLogP: 12.64
• TPSA: 137.51 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 17
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	999.03
LogP ≤ 5	12.64
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 6-[3-[2-chloro-5-[[2-[[4-fluoro-5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]phenoxy]-2-methylpropyl]-4-N-(4-chloro-3-propan-2-yloxyphenyl)-2-N-[3,5-difluoro-4-(1-methylpiperidin-4-yl)phenyl]-5-methylpyrimidine-2,4-diamine?

The IUPAC name of 6-[3-[2-chloro-5-[[2-[[4-fluoro-5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]phenoxy]-2-methylpropyl]-4-N-(4-chloro-3-propan-2-yloxyphenyl)-2-N-[3,5-difluoro-4-(1-methylpiperidin-4-yl)phenyl]-5-methylpyrimidine-2,4-diamine (CID 162732517) is 6-[3-[2-chloro-5-[[2-[[4-fluoro-5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]phenoxy]-2-methylpropyl]-4-N-(4-chloro-3-propan-2-yloxyphenyl)-2-N-[3,5-difluoro-4-(1-methylpiperidin-4-yl)phenyl]-5-methylpyrimidine-2,4-diamine.

What is the SMILES notation for 6-[3-[2-chloro-5-[[2-[[4-fluoro-5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]phenoxy]-2-methylpropyl]-4-N-(4-chloro-3-propan-2-yloxyphenyl)-2-N-[3,5-difluoro-4-(1-methylpiperidin-4-yl)phenyl]-5-methylpyrimidine-2,4-diamine?

The canonical SMILES for 6-[3-[2-chloro-5-[[2-[[4-fluoro-5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]phenoxy]-2-methylpropyl]-4-N-(4-chloro-3-propan-2-yloxyphenyl)-2-N-[3,5-difluoro-4-(1-methylpiperidin-4-yl)phenyl]-5-methylpyrimidine-2,4-diamine is Cc1cnc(Nc2cc(F)c(C3CCN(C)CC3)cn2)nc1Nc1ccc(Cl)c(OCC(C)Cc2nc(Nc3cc(F)c(C4CCN(C)CC4)c(F)c3)nc(Nc3ccc(Cl)c(OC(C)C)c3)c2C)c1.

What is the InChIKey of 6-[3-[2-chloro-5-[[2-[[4-fluoro-5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]phenoxy]-2-methylpropyl]-4-N-(4-chloro-3-propan-2-yloxyphenyl)-2-N-[3,5-difluoro-4-(1-methylpiperidin-4-yl)phenyl]-5-methylpyrimidine-2,4-diamine?

The InChIKey is FWZUZFBCHGJAFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H60Cl2F3N11O2/c1-29(2)70-46-24-36(9-11-40(46)54)61-50-32(5)44(63-52(66-50)62-37-21-42(56)48(43(57)22-37)34-14-18-68(7)19-15-34)20-30(3)28-69-45-23-35(8-10-39(45)53)60-49-31(4)26-59-51(65-49)64-47-25-41(55)38(27-58-47)33-12-16-67(6)17-13-33/h8-11,21-27,29-30,33-34H,12-20,28H2,1-7H3,(H2,61,62,63,66)(H2,58,59,60,64,65).

What are the key properties of 6-[3-[2-chloro-5-[[2-[[4-fluoro-5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]phenoxy]-2-methylpropyl]-4-N-(4-chloro-3-propan-2-yloxyphenyl)-2-N-[3,5-difluoro-4-(1-methylpiperidin-4-yl)phenyl]-5-methylpyrimidine-2,4-diamine?

6-[3-[2-chloro-5-[[2-[[4-fluoro-5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]phenoxy]-2-methylpropyl]-4-N-(4-chloro-3-propan-2-yloxyphenyl)-2-N-[3,5-difluoro-4-(1-methylpiperidin-4-yl)phenyl]-5-methylpyrimidine-2,4-diamine has a molecular weight of 999.03 g/mol, XLogP of 12.64, 17 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-[2-chloro-5-[[2-[[4-fluoro-5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]phenoxy]-2-methylpropyl]-4-N-(4-chloro-3-propan-2-yloxyphenyl)-2-N-[3,5-difluoro-4-(1-methylpiperidin-4-yl)phenyl]-5-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 162732517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).