4-[4-(4-tert-butylpiperazin-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-7-yl]naphthalene-2-carbonitrile

C26H25FN6 — CID 155211008

IUPAC4-[4-(4-tert-butylpiperazin-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-7-yl]naphthalene-2-carbonitrile
SMILESCC(C)(C)N1CCN(c2ncnc3c(F)c(-c4cc(C#N)cc5ccccc45)ncc23)CC1
InChIInChI=1S/C26H25FN6/c1-26(2,3)33-10-8-32(9-11-33)25-21-15-29-23(22(27)24(21)30-16-31-25)20-13-17(14-28)12-18-6-4-5-7-19(18)20/h4-7,12-13,15-16H,8-11H2,1-3H3
InChIKeyAPTLBZSSYDSAHO-UHFFFAOYSA-N
MW440.53 g/mol
LogP4.78
Rot. Bonds2

About 4-[4-(4-tert-butylpiperazin-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-7-yl]naphthalene-2-carbonitrile

4-[4-(4-tert-butylpiperazin-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-7-yl]naphthalene-2-carbonitrile (PubChem CID 155211008) has the molecular formula C26H25FN6 and a molecular weight of 440.53 g/mol. Its IUPAC name is 4-[4-(4-tert-butylpiperazin-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-7-yl]naphthalene-2-carbonitrile.

Molecular Properties

Compound Name4-[4-(4-tert-butylpiperazin-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-7-yl]naphthalene-2-carbonitrile
PubChem CID155211008
Molecular FormulaC26H25FN6
Molecular Weight440.53 g/mol
Exact Mass440.21
IUPAC Name4-[4-(4-tert-butylpiperazin-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-7-yl]naphthalene-2-carbonitrile
SMILESCC(C)(C)N1CCN(c2ncnc3c(F)c(-c4cc(C#N)cc5ccccc45)ncc23)CC1
InChIInChI=1S/C26H25FN6/c1-26(2,3)33-10-8-32(9-11-33)25-21-15-29-23(22(27)24(21)30-16-31-25)20-13-17(14-28)12-18-6-4-5-7-19(18)20/h4-7,12-13,15-16H,8-11H2,1-3H3
InChIKeyAPTLBZSSYDSAHO-UHFFFAOYSA-N
XLogP4.78
TPSA68.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.53
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-tert-butylpiperazin-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-7-yl]naphthalene-2-carbonitrile?
The IUPAC name of 4-[4-(4-tert-butylpiperazin-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-7-yl]naphthalene-2-carbonitrile (CID 155211008) is 4-[4-(4-tert-butylpiperazin-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-7-yl]naphthalene-2-carbonitrile.
What is the SMILES notation for 4-[4-(4-tert-butylpiperazin-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-7-yl]naphthalene-2-carbonitrile?
The canonical SMILES for 4-[4-(4-tert-butylpiperazin-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-7-yl]naphthalene-2-carbonitrile is CC(C)(C)N1CCN(c2ncnc3c(F)c(-c4cc(C#N)cc5ccccc45)ncc23)CC1.
What is the InChIKey of 4-[4-(4-tert-butylpiperazin-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-7-yl]naphthalene-2-carbonitrile?
The InChIKey is APTLBZSSYDSAHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN6/c1-26(2,3)33-10-8-32(9-11-33)25-21-15-29-23(22(27)24(21)30-16-31-25)20-13-17(14-28)12-18-6-4-5-7-19(18)20/h4-7,12-13,15-16H,8-11H2,1-3H3.
What are the key properties of 4-[4-(4-tert-butylpiperazin-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-7-yl]naphthalene-2-carbonitrile?
4-[4-(4-tert-butylpiperazin-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-7-yl]naphthalene-2-carbonitrile has a molecular weight of 440.53 g/mol, XLogP of 4.78, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-tert-butylpiperazin-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-7-yl]naphthalene-2-carbonitrile is sourced from PubChem (CID 155211008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).