N-[2-[3-chloro-4-[2-[2-(3,5-difluorophenyl)ethylamino]-4-[3-[[ethyl(piperidin-4-yl)amino]methyl]phenyl]pyrimidin-5-yl]oxyphenyl]ethyl]-4-[3-(piperidin-4-ylamino)phenyl]-5-[4-[2-[[4-[3-(piperidin-4-ylamino)phenyl]pyrimidin-2-yl]amino]ethyl]phenoxy]pyrimidin-2-amine

C72H80ClF2N15O2 — CID 139292982

IUPACN-[2-[3-chloro-4-[2-[2-(3,5-difluorophenyl)ethylamino]-4-[3-[[ethyl(piperidin-4-yl)amino]methyl]phenyl]pyrimidin-5-yl]oxyphenyl]ethyl]-4-[3-(piperidin-4-ylamino)phenyl]-5-[4-[2-[[4-[3-(piperidin-4-ylamino)phenyl]pyrimidin-2-yl]amino]ethyl]phenoxy]pyrimidin-2-amine
SMILESCCN(Cc1cccc(-c2nc(NCCc3cc(F)cc(F)c3)ncc2Oc2ccc(CCNc3ncc(Oc4ccc(CCNc5nccc(-c6cccc(NC7CCNCC7)c6)n5)cc4)c(-c4cccc(NC5CCNCC5)c4)n3)cc2Cl)c1)C1CCNCC1
InChIInChI=1S/C72H80ClF2N15O2/c1-2-90(61-25-32-78-33-26-61)47-51-6-3-8-53(38-51)68-67(46-84-72(88-68)81-36-20-50-39-55(74)44-56(75)40-50)92-65-17-14-49(41-63(65)73)19-35-80-71-83-45-66(69(89-71)54-9-5-11-60(43-54)86-58-23-30-77-31-24-58)91-62-15-12-48(13-16-62)18-34-79-70-82-37-27-64(87-70)52-7-4-10-59(42-52)85-57-21-28-76-29-22-57/h3-17,27,37-46,57-58,61,76-78,85-86H,2,18-26,28-36,47H2,1H3,(H,79,82,87)(H,80,83,89)(H,81,84,88)
InChIKeyJQZOQVANFBQKFZ-UHFFFAOYSA-N
MW1260.98 g/mol
LogP13.44
Rot. Bonds27

About N-[2-[3-chloro-4-[2-[2-(3,5-difluorophenyl)ethylamino]-4-[3-[[ethyl(piperidin-4-yl)amino]methyl]phenyl]pyrimidin-5-yl]oxyphenyl]ethyl]-4-[3-(piperidin-4-ylamino)phenyl]-5-[4-[2-[[4-[3-(piperidin-4-ylamino)phenyl]pyrimidin-2-yl]amino]ethyl]phenoxy]pyrimidin-2-amine

N-[2-[3-chloro-4-[2-[2-(3,5-difluorophenyl)ethylamino]-4-[3-[[ethyl(piperidin-4-yl)amino]methyl]phenyl]pyrimidin-5-yl]oxyphenyl]ethyl]-4-[3-(piperidin-4-ylamino)phenyl]-5-[4-[2-[[4-[3-(piperidin-4-ylamino)phenyl]pyrimidin-2-yl]amino]ethyl]phenoxy]pyrimidin-2-amine (PubChem CID 139292982) has the molecular formula C72H80ClF2N15O2 and a molecular weight of 1260.98 g/mol. Its IUPAC name is N-[2-[3-chloro-4-[2-[2-(3,5-difluorophenyl)ethylamino]-4-[3-[[ethyl(piperidin-4-yl)amino]methyl]phenyl]pyrimidin-5-yl]oxyphenyl]ethyl]-4-[3-(piperidin-4-ylamino)phenyl]-5-[4-[2-[[4-[3-(piperidin-4-ylamino)phenyl]pyrimidin-2-yl]amino]ethyl]phenoxy]pyrimidin-2-amine.

Molecular Properties

Compound NameN-[2-[3-chloro-4-[2-[2-(3,5-difluorophenyl)ethylamino]-4-[3-[[ethyl(piperidin-4-yl)amino]methyl]phenyl]pyrimidin-5-yl]oxyphenyl]ethyl]-4-[3-(piperidin-4-ylamino)phenyl]-5-[4-[2-[[4-[3-(piperidin-4-ylamino)phenyl]pyrimidin-2-yl]amino]ethyl]phenoxy]pyrimidin-2-amine
PubChem CID139292982
Molecular FormulaC72H80ClF2N15O2
Molecular Weight1260.98 g/mol
Exact Mass1259.63
IUPAC NameN-[2-[3-chloro-4-[2-[2-(3,5-difluorophenyl)ethylamino]-4-[3-[[ethyl(piperidin-4-yl)amino]methyl]phenyl]pyrimidin-5-yl]oxyphenyl]ethyl]-4-[3-(piperidin-4-ylamino)phenyl]-5-[4-[2-[[4-[3-(piperidin-4-ylamino)phenyl]pyrimidin-2-yl]amino]ethyl]phenoxy]pyrimidin-2-amine
SMILESCCN(Cc1cccc(-c2nc(NCCc3cc(F)cc(F)c3)ncc2Oc2ccc(CCNc3ncc(Oc4ccc(CCNc5nccc(-c6cccc(NC7CCNCC7)c6)n5)cc4)c(-c4cccc(NC5CCNCC5)c4)n3)cc2Cl)c1)C1CCNCC1
InChIInChI=1S/C72H80ClF2N15O2/c1-2-90(61-25-32-78-33-26-61)47-51-6-3-8-53(38-51)68-67(46-84-72(88-68)81-36-20-50-39-55(74)44-56(75)40-50)92-65-17-14-49(41-63(65)73)19-35-80-71-83-45-66(69(89-71)54-9-5-11-60(43-54)86-58-23-30-77-31-24-58)91-62-15-12-48(13-16-62)18-34-79-70-82-37-27-64(87-70)52-7-4-10-59(42-52)85-57-21-28-76-29-22-57/h3-17,27,37-46,57-58,61,76-78,85-86H,2,18-26,28-36,47H2,1H3,(H,79,82,87)(H,80,83,89)(H,81,84,88)
InChIKeyJQZOQVANFBQKFZ-UHFFFAOYSA-N
XLogP13.44
TPSA195.28 Ų
H-Bond Donors8
H-Bond Acceptors17
Rotatable Bonds27
Heavy Atoms92
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001260.98
LogP ≤ 513.44
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1017

Analyze N-[2-[3-chloro-4-[2-[2-(3,5-difluorophenyl)ethylamino]-4-[3-[[ethyl(piperidin-4-yl)amino]methyl]phenyl]pyrimidin-5-yl]oxyphenyl]ethyl]-4-[3-(piperidin-4-ylamino)phenyl]-5-[4-[2-[[4-[3-(piperidin-4-ylamino)phenyl]pyrimidin-2-yl]amino]ethyl]phenoxy]pyrimidin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[3-chloro-4-[2-[2-(3,5-difluorophenyl)ethylamino]-4-[3-[[ethyl(piperidin-4-yl)amino]methyl]phenyl]pyrimidin-5-yl]oxyphenyl]ethyl]-4-[3-(piperidin-4-ylamino)phenyl]-5-[4-[2-[[4-[3-(piperidin-4-ylamino)phenyl]pyrimidin-2-yl]amino]ethyl]phenoxy]pyrimidin-2-amine?
The IUPAC name of N-[2-[3-chloro-4-[2-[2-(3,5-difluorophenyl)ethylamino]-4-[3-[[ethyl(piperidin-4-yl)amino]methyl]phenyl]pyrimidin-5-yl]oxyphenyl]ethyl]-4-[3-(piperidin-4-ylamino)phenyl]-5-[4-[2-[[4-[3-(piperidin-4-ylamino)phenyl]pyrimidin-2-yl]amino]ethyl]phenoxy]pyrimidin-2-amine (CID 139292982) is N-[2-[3-chloro-4-[2-[2-(3,5-difluorophenyl)ethylamino]-4-[3-[[ethyl(piperidin-4-yl)amino]methyl]phenyl]pyrimidin-5-yl]oxyphenyl]ethyl]-4-[3-(piperidin-4-ylamino)phenyl]-5-[4-[2-[[4-[3-(piperidin-4-ylamino)phenyl]pyrimidin-2-yl]amino]ethyl]phenoxy]pyrimidin-2-amine.
What is the SMILES notation for N-[2-[3-chloro-4-[2-[2-(3,5-difluorophenyl)ethylamino]-4-[3-[[ethyl(piperidin-4-yl)amino]methyl]phenyl]pyrimidin-5-yl]oxyphenyl]ethyl]-4-[3-(piperidin-4-ylamino)phenyl]-5-[4-[2-[[4-[3-(piperidin-4-ylamino)phenyl]pyrimidin-2-yl]amino]ethyl]phenoxy]pyrimidin-2-amine?
The canonical SMILES for N-[2-[3-chloro-4-[2-[2-(3,5-difluorophenyl)ethylamino]-4-[3-[[ethyl(piperidin-4-yl)amino]methyl]phenyl]pyrimidin-5-yl]oxyphenyl]ethyl]-4-[3-(piperidin-4-ylamino)phenyl]-5-[4-[2-[[4-[3-(piperidin-4-ylamino)phenyl]pyrimidin-2-yl]amino]ethyl]phenoxy]pyrimidin-2-amine is CCN(Cc1cccc(-c2nc(NCCc3cc(F)cc(F)c3)ncc2Oc2ccc(CCNc3ncc(Oc4ccc(CCNc5nccc(-c6cccc(NC7CCNCC7)c6)n5)cc4)c(-c4cccc(NC5CCNCC5)c4)n3)cc2Cl)c1)C1CCNCC1.
What is the InChIKey of N-[2-[3-chloro-4-[2-[2-(3,5-difluorophenyl)ethylamino]-4-[3-[[ethyl(piperidin-4-yl)amino]methyl]phenyl]pyrimidin-5-yl]oxyphenyl]ethyl]-4-[3-(piperidin-4-ylamino)phenyl]-5-[4-[2-[[4-[3-(piperidin-4-ylamino)phenyl]pyrimidin-2-yl]amino]ethyl]phenoxy]pyrimidin-2-amine?
The InChIKey is JQZOQVANFBQKFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H80ClF2N15O2/c1-2-90(61-25-32-78-33-26-61)47-51-6-3-8-53(38-51)68-67(46-84-72(88-68)81-36-20-50-39-55(74)44-56(75)40-50)92-65-17-14-49(41-63(65)73)19-35-80-71-83-45-66(69(89-71)54-9-5-11-60(43-54)86-58-23-30-77-31-24-58)91-62-15-12-48(13-16-62)18-34-79-70-82-37-27-64(87-70)52-7-4-10-59(42-52)85-57-21-28-76-29-22-57/h3-17,27,37-46,57-58,61,76-78,85-86H,2,18-26,28-36,47H2,1H3,(H,79,82,87)(H,80,83,89)(H,81,84,88).
What are the key properties of N-[2-[3-chloro-4-[2-[2-(3,5-difluorophenyl)ethylamino]-4-[3-[[ethyl(piperidin-4-yl)amino]methyl]phenyl]pyrimidin-5-yl]oxyphenyl]ethyl]-4-[3-(piperidin-4-ylamino)phenyl]-5-[4-[2-[[4-[3-(piperidin-4-ylamino)phenyl]pyrimidin-2-yl]amino]ethyl]phenoxy]pyrimidin-2-amine?
N-[2-[3-chloro-4-[2-[2-(3,5-difluorophenyl)ethylamino]-4-[3-[[ethyl(piperidin-4-yl)amino]methyl]phenyl]pyrimidin-5-yl]oxyphenyl]ethyl]-4-[3-(piperidin-4-ylamino)phenyl]-5-[4-[2-[[4-[3-(piperidin-4-ylamino)phenyl]pyrimidin-2-yl]amino]ethyl]phenoxy]pyrimidin-2-amine has a molecular weight of 1260.98 g/mol, XLogP of 13.44, 27 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-chloro-4-[2-[2-(3,5-difluorophenyl)ethylamino]-4-[3-[[ethyl(piperidin-4-yl)amino]methyl]phenyl]pyrimidin-5-yl]oxyphenyl]ethyl]-4-[3-(piperidin-4-ylamino)phenyl]-5-[4-[2-[[4-[3-(piperidin-4-ylamino)phenyl]pyrimidin-2-yl]amino]ethyl]phenoxy]pyrimidin-2-amine is sourced from PubChem (CID 139292982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).