[(2R)-1-[2-cyano-4-[2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]phenyl]pyrrolidin-2-yl] carbamate

C26H29N9O2 — CID 118035891

IUPAC[(2R)-1-[2-cyano-4-[2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]phenyl]pyrrolidin-2-yl] carbamate
SMILESCN1CCN(c2ccc(Nc3nccc(-c4ccc(N5CCC[C@H]5OC(N)=O)c(C#N)c4)n3)cn2)CC1
InChIInChI=1S/C26H29N9O2/c1-33-11-13-34(14-12-33)23-7-5-20(17-30-23)31-26-29-9-8-21(32-26)18-4-6-22(19(15-18)16-27)35-10-2-3-24(35)37-25(28)36/h4-9,15,17,24H,2-3,10-14H2,1H3,(H2,28,36)(H,29,31,32)/t24-/m1/s1
InChIKeyULBHQKQJFDAKLG-XMMPIXPASA-N
MW499.58 g/mol
LogP2.93
Rot. Bonds6

About [(2R)-1-[2-cyano-4-[2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]phenyl]pyrrolidin-2-yl] carbamate

[(2R)-1-[2-cyano-4-[2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]phenyl]pyrrolidin-2-yl] carbamate (PubChem CID 118035891) has the molecular formula C26H29N9O2 and a molecular weight of 499.58 g/mol. Its IUPAC name is [(2R)-1-[2-cyano-4-[2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]phenyl]pyrrolidin-2-yl] carbamate.

Molecular Properties

Compound Name[(2R)-1-[2-cyano-4-[2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]phenyl]pyrrolidin-2-yl] carbamate
PubChem CID118035891
Molecular FormulaC26H29N9O2
Molecular Weight499.58 g/mol
Exact Mass499.24
IUPAC Name[(2R)-1-[2-cyano-4-[2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]phenyl]pyrrolidin-2-yl] carbamate
SMILESCN1CCN(c2ccc(Nc3nccc(-c4ccc(N5CCC[C@H]5OC(N)=O)c(C#N)c4)n3)cn2)CC1
InChIInChI=1S/C26H29N9O2/c1-33-11-13-34(14-12-33)23-7-5-20(17-30-23)31-26-29-9-8-21(32-26)18-4-6-22(19(15-18)16-27)35-10-2-3-24(35)37-25(28)36/h4-9,15,17,24H,2-3,10-14H2,1H3,(H2,28,36)(H,29,31,32)/t24-/m1/s1
InChIKeyULBHQKQJFDAKLG-XMMPIXPASA-N
XLogP2.93
TPSA136.53 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.58
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[2-cyano-4-[2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]phenyl]pyrrolidin-2-yl] carbamate?
The IUPAC name of [(2R)-1-[2-cyano-4-[2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]phenyl]pyrrolidin-2-yl] carbamate (CID 118035891) is [(2R)-1-[2-cyano-4-[2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]phenyl]pyrrolidin-2-yl] carbamate.
What is the SMILES notation for [(2R)-1-[2-cyano-4-[2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]phenyl]pyrrolidin-2-yl] carbamate?
The canonical SMILES for [(2R)-1-[2-cyano-4-[2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]phenyl]pyrrolidin-2-yl] carbamate is CN1CCN(c2ccc(Nc3nccc(-c4ccc(N5CCC[C@H]5OC(N)=O)c(C#N)c4)n3)cn2)CC1.
What is the InChIKey of [(2R)-1-[2-cyano-4-[2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]phenyl]pyrrolidin-2-yl] carbamate?
The InChIKey is ULBHQKQJFDAKLG-XMMPIXPASA-N. The full InChI is InChI=1S/C26H29N9O2/c1-33-11-13-34(14-12-33)23-7-5-20(17-30-23)31-26-29-9-8-21(32-26)18-4-6-22(19(15-18)16-27)35-10-2-3-24(35)37-25(28)36/h4-9,15,17,24H,2-3,10-14H2,1H3,(H2,28,36)(H,29,31,32)/t24-/m1/s1.
What are the key properties of [(2R)-1-[2-cyano-4-[2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]phenyl]pyrrolidin-2-yl] carbamate?
[(2R)-1-[2-cyano-4-[2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]phenyl]pyrrolidin-2-yl] carbamate has a molecular weight of 499.58 g/mol, XLogP of 2.93, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[2-cyano-4-[2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]phenyl]pyrrolidin-2-yl] carbamate is sourced from PubChem (CID 118035891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).