2-[4-[[2-methoxy-5-[[4-[6-[methyl-[2-(methylamino)ethyl]amino]-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]methyl]piperazin-1-yl]acetic acid

C27H36N8O3 — CID 58102597

IUPAC2-[4-[[2-methoxy-5-[[4-[6-[methyl-[2-(methylamino)ethyl]amino]-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]methyl]piperazin-1-yl]acetic acid
SMILESCNCCN(C)c1ccc(-c2ccnc(Nc3ccc(OC)c(CN4CCN(CC(=O)O)CC4)c3)n2)cn1
InChIInChI=1S/C27H36N8O3/c1-28-10-11-33(2)25-7-4-20(17-30-25)23-8-9-29-27(32-23)31-22-5-6-24(38-3)21(16-22)18-34-12-14-35(15-13-34)19-26(36)37/h4-9,16-17,28H,10-15,18-19H2,1-3H3,(H,36,37)(H,29,31,32)
InChIKeyCNQUBVNXLBELDY-UHFFFAOYSA-N
MW520.64 g/mol
LogP2.15
Rot. Bonds12

About 2-[4-[[2-methoxy-5-[[4-[6-[methyl-[2-(methylamino)ethyl]amino]-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]methyl]piperazin-1-yl]acetic acid

2-[4-[[2-methoxy-5-[[4-[6-[methyl-[2-(methylamino)ethyl]amino]-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]methyl]piperazin-1-yl]acetic acid (PubChem CID 58102597) has the molecular formula C27H36N8O3 and a molecular weight of 520.64 g/mol. Its IUPAC name is 2-[4-[[2-methoxy-5-[[4-[6-[methyl-[2-(methylamino)ethyl]amino]-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]methyl]piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[[2-methoxy-5-[[4-[6-[methyl-[2-(methylamino)ethyl]amino]-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]methyl]piperazin-1-yl]acetic acid
PubChem CID58102597
Molecular FormulaC27H36N8O3
Molecular Weight520.64 g/mol
Exact Mass520.29
IUPAC Name2-[4-[[2-methoxy-5-[[4-[6-[methyl-[2-(methylamino)ethyl]amino]-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]methyl]piperazin-1-yl]acetic acid
SMILESCNCCN(C)c1ccc(-c2ccnc(Nc3ccc(OC)c(CN4CCN(CC(=O)O)CC4)c3)n2)cn1
InChIInChI=1S/C27H36N8O3/c1-28-10-11-33(2)25-7-4-20(17-30-25)23-8-9-29-27(32-23)31-22-5-6-24(38-3)21(16-22)18-34-12-14-35(15-13-34)19-26(36)37/h4-9,16-17,28H,10-15,18-19H2,1-3H3,(H,36,37)(H,29,31,32)
InChIKeyCNQUBVNXLBELDY-UHFFFAOYSA-N
XLogP2.15
TPSA118.98 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.64
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-methoxy-5-[[4-[6-[methyl-[2-(methylamino)ethyl]amino]-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]methyl]piperazin-1-yl]acetic acid?
The IUPAC name of 2-[4-[[2-methoxy-5-[[4-[6-[methyl-[2-(methylamino)ethyl]amino]-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]methyl]piperazin-1-yl]acetic acid (CID 58102597) is 2-[4-[[2-methoxy-5-[[4-[6-[methyl-[2-(methylamino)ethyl]amino]-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]methyl]piperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[[2-methoxy-5-[[4-[6-[methyl-[2-(methylamino)ethyl]amino]-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]methyl]piperazin-1-yl]acetic acid?
The canonical SMILES for 2-[4-[[2-methoxy-5-[[4-[6-[methyl-[2-(methylamino)ethyl]amino]-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]methyl]piperazin-1-yl]acetic acid is CNCCN(C)c1ccc(-c2ccnc(Nc3ccc(OC)c(CN4CCN(CC(=O)O)CC4)c3)n2)cn1.
What is the InChIKey of 2-[4-[[2-methoxy-5-[[4-[6-[methyl-[2-(methylamino)ethyl]amino]-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]methyl]piperazin-1-yl]acetic acid?
The InChIKey is CNQUBVNXLBELDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N8O3/c1-28-10-11-33(2)25-7-4-20(17-30-25)23-8-9-29-27(32-23)31-22-5-6-24(38-3)21(16-22)18-34-12-14-35(15-13-34)19-26(36)37/h4-9,16-17,28H,10-15,18-19H2,1-3H3,(H,36,37)(H,29,31,32).
What are the key properties of 2-[4-[[2-methoxy-5-[[4-[6-[methyl-[2-(methylamino)ethyl]amino]-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]methyl]piperazin-1-yl]acetic acid?
2-[4-[[2-methoxy-5-[[4-[6-[methyl-[2-(methylamino)ethyl]amino]-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]methyl]piperazin-1-yl]acetic acid has a molecular weight of 520.64 g/mol, XLogP of 2.15, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-methoxy-5-[[4-[6-[methyl-[2-(methylamino)ethyl]amino]-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]methyl]piperazin-1-yl]acetic acid is sourced from PubChem (CID 58102597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).