N-[[5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-fluorophenyl]methyl]-2-fluoroethanamine

C26H32F2N6O2 — CID 59703524

IUPACN-[[5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-fluorophenyl]methyl]-2-fluoroethanamine
SMILESC[C@H]1COCCN1c1nc(N2CCOC[C@@H]2C)c2ccc(-c3ccc(F)c(CNCCF)c3)nc2n1
InChIInChI=1S/C26H32F2N6O2/c1-17-15-35-11-9-33(17)25-21-4-6-23(19-3-5-22(28)20(13-19)14-29-8-7-27)30-24(21)31-26(32-25)34-10-12-36-16-18(34)2/h3-6,13,17-18,29H,7-12,14-16H2,1-2H3/t17-,18-/m0/s1
InChIKeyYQYKPKCJWZHZEE-ROUUACIJSA-N
MW498.58 g/mol
LogP3.34
Rot. Bonds7

About N-[[5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-fluorophenyl]methyl]-2-fluoroethanamine

N-[[5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-fluorophenyl]methyl]-2-fluoroethanamine (PubChem CID 59703524) has the molecular formula C26H32F2N6O2 and a molecular weight of 498.58 g/mol. Its IUPAC name is N-[[5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-fluorophenyl]methyl]-2-fluoroethanamine.

Molecular Properties

Compound NameN-[[5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-fluorophenyl]methyl]-2-fluoroethanamine
PubChem CID59703524
Molecular FormulaC26H32F2N6O2
Molecular Weight498.58 g/mol
Exact Mass498.26
IUPAC NameN-[[5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-fluorophenyl]methyl]-2-fluoroethanamine
SMILESC[C@H]1COCCN1c1nc(N2CCOC[C@@H]2C)c2ccc(-c3ccc(F)c(CNCCF)c3)nc2n1
InChIInChI=1S/C26H32F2N6O2/c1-17-15-35-11-9-33(17)25-21-4-6-23(19-3-5-22(28)20(13-19)14-29-8-7-27)30-24(21)31-26(32-25)34-10-12-36-16-18(34)2/h3-6,13,17-18,29H,7-12,14-16H2,1-2H3/t17-,18-/m0/s1
InChIKeyYQYKPKCJWZHZEE-ROUUACIJSA-N
XLogP3.34
TPSA75.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.58
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-fluorophenyl]methyl]-2-fluoroethanamine?
The IUPAC name of N-[[5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-fluorophenyl]methyl]-2-fluoroethanamine (CID 59703524) is N-[[5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-fluorophenyl]methyl]-2-fluoroethanamine.
What is the SMILES notation for N-[[5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-fluorophenyl]methyl]-2-fluoroethanamine?
The canonical SMILES for N-[[5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-fluorophenyl]methyl]-2-fluoroethanamine is C[C@H]1COCCN1c1nc(N2CCOC[C@@H]2C)c2ccc(-c3ccc(F)c(CNCCF)c3)nc2n1.
What is the InChIKey of N-[[5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-fluorophenyl]methyl]-2-fluoroethanamine?
The InChIKey is YQYKPKCJWZHZEE-ROUUACIJSA-N. The full InChI is InChI=1S/C26H32F2N6O2/c1-17-15-35-11-9-33(17)25-21-4-6-23(19-3-5-22(28)20(13-19)14-29-8-7-27)30-24(21)31-26(32-25)34-10-12-36-16-18(34)2/h3-6,13,17-18,29H,7-12,14-16H2,1-2H3/t17-,18-/m0/s1.
What are the key properties of N-[[5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-fluorophenyl]methyl]-2-fluoroethanamine?
N-[[5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-fluorophenyl]methyl]-2-fluoroethanamine has a molecular weight of 498.58 g/mol, XLogP of 3.34, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-fluorophenyl]methyl]-2-fluoroethanamine is sourced from PubChem (CID 59703524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).