5-[2-[[6-[(4-ethylpiperazin-1-yl)methyl]-3-pyridinyl]amino]pyrimidin-4-yl]-2-[(3R)-3-fluoropyrrolidin-1-yl]pyridine-3-carbonitrile

C26H30FN9 — CID 142415648

IUPAC5-[2-[[6-[(4-ethylpiperazin-1-yl)methyl]-3-pyridinyl]amino]pyrimidin-4-yl]-2-[(3R)-3-fluoropyrrolidin-1-yl]pyridine-3-carbonitrile
SMILESCCN1CCN(Cc2ccc(Nc3nccc(-c4cnc(N5CC[C@@H](F)C5)c(C#N)c4)n3)cn2)CC1
InChIInChI=1S/C26H30FN9/c1-2-34-9-11-35(12-10-34)18-23-4-3-22(16-30-23)32-26-29-7-5-24(33-26)20-13-19(14-28)25(31-15-20)36-8-6-21(27)17-36/h3-5,7,13,15-16,21H,2,6,8-12,17-18H2,1H3,(H,29,32,33)/t21-/m1/s1
InChIKeyYVKWGRWPGLGQBN-OAQYLSRUSA-N
MW487.59 g/mol
LogP3.23
Rot. Bonds7

About 5-[2-[[6-[(4-ethylpiperazin-1-yl)methyl]-3-pyridinyl]amino]pyrimidin-4-yl]-2-[(3R)-3-fluoropyrrolidin-1-yl]pyridine-3-carbonitrile

5-[2-[[6-[(4-ethylpiperazin-1-yl)methyl]-3-pyridinyl]amino]pyrimidin-4-yl]-2-[(3R)-3-fluoropyrrolidin-1-yl]pyridine-3-carbonitrile (PubChem CID 142415648) has the molecular formula C26H30FN9 and a molecular weight of 487.59 g/mol. Its IUPAC name is 5-[2-[[6-[(4-ethylpiperazin-1-yl)methyl]-3-pyridinyl]amino]pyrimidin-4-yl]-2-[(3R)-3-fluoropyrrolidin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[2-[[6-[(4-ethylpiperazin-1-yl)methyl]-3-pyridinyl]amino]pyrimidin-4-yl]-2-[(3R)-3-fluoropyrrolidin-1-yl]pyridine-3-carbonitrile
PubChem CID142415648
Molecular FormulaC26H30FN9
Molecular Weight487.59 g/mol
Exact Mass487.26
IUPAC Name5-[2-[[6-[(4-ethylpiperazin-1-yl)methyl]-3-pyridinyl]amino]pyrimidin-4-yl]-2-[(3R)-3-fluoropyrrolidin-1-yl]pyridine-3-carbonitrile
SMILESCCN1CCN(Cc2ccc(Nc3nccc(-c4cnc(N5CC[C@@H](F)C5)c(C#N)c4)n3)cn2)CC1
InChIInChI=1S/C26H30FN9/c1-2-34-9-11-35(12-10-34)18-23-4-3-22(16-30-23)32-26-29-7-5-24(33-26)20-13-19(14-28)25(31-15-20)36-8-6-21(27)17-36/h3-5,7,13,15-16,21H,2,6,8-12,17-18H2,1H3,(H,29,32,33)/t21-/m1/s1
InChIKeyYVKWGRWPGLGQBN-OAQYLSRUSA-N
XLogP3.23
TPSA97.10 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.59
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[[6-[(4-ethylpiperazin-1-yl)methyl]-3-pyridinyl]amino]pyrimidin-4-yl]-2-[(3R)-3-fluoropyrrolidin-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 5-[2-[[6-[(4-ethylpiperazin-1-yl)methyl]-3-pyridinyl]amino]pyrimidin-4-yl]-2-[(3R)-3-fluoropyrrolidin-1-yl]pyridine-3-carbonitrile (CID 142415648) is 5-[2-[[6-[(4-ethylpiperazin-1-yl)methyl]-3-pyridinyl]amino]pyrimidin-4-yl]-2-[(3R)-3-fluoropyrrolidin-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 5-[2-[[6-[(4-ethylpiperazin-1-yl)methyl]-3-pyridinyl]amino]pyrimidin-4-yl]-2-[(3R)-3-fluoropyrrolidin-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 5-[2-[[6-[(4-ethylpiperazin-1-yl)methyl]-3-pyridinyl]amino]pyrimidin-4-yl]-2-[(3R)-3-fluoropyrrolidin-1-yl]pyridine-3-carbonitrile is CCN1CCN(Cc2ccc(Nc3nccc(-c4cnc(N5CC[C@@H](F)C5)c(C#N)c4)n3)cn2)CC1.
What is the InChIKey of 5-[2-[[6-[(4-ethylpiperazin-1-yl)methyl]-3-pyridinyl]amino]pyrimidin-4-yl]-2-[(3R)-3-fluoropyrrolidin-1-yl]pyridine-3-carbonitrile?
The InChIKey is YVKWGRWPGLGQBN-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H30FN9/c1-2-34-9-11-35(12-10-34)18-23-4-3-22(16-30-23)32-26-29-7-5-24(33-26)20-13-19(14-28)25(31-15-20)36-8-6-21(27)17-36/h3-5,7,13,15-16,21H,2,6,8-12,17-18H2,1H3,(H,29,32,33)/t21-/m1/s1.
What are the key properties of 5-[2-[[6-[(4-ethylpiperazin-1-yl)methyl]-3-pyridinyl]amino]pyrimidin-4-yl]-2-[(3R)-3-fluoropyrrolidin-1-yl]pyridine-3-carbonitrile?
5-[2-[[6-[(4-ethylpiperazin-1-yl)methyl]-3-pyridinyl]amino]pyrimidin-4-yl]-2-[(3R)-3-fluoropyrrolidin-1-yl]pyridine-3-carbonitrile has a molecular weight of 487.59 g/mol, XLogP of 3.23, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[[6-[(4-ethylpiperazin-1-yl)methyl]-3-pyridinyl]amino]pyrimidin-4-yl]-2-[(3R)-3-fluoropyrrolidin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 142415648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).