N-[6-methyl-5-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide

C28H24F3N9O2 — CID 164905529

IUPACN-[6-methyl-5-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide
SMILESCc1ncc(NC(=O)c2cc(C(F)(F)F)ccn2)cc1Nc1ncccc1-c1ncnc2c1ncn2C1CCCCO1
InChIInChI=1S/C28H24F3N9O2/c1-16-20(12-18(13-34-16)38-27(41)21-11-17(7-9-32-21)28(29,30)31)39-25-19(5-4-8-33-25)23-24-26(36-14-35-23)40(15-37-24)22-6-2-3-10-42-22/h4-5,7-9,11-15,22H,2-3,6,10H2,1H3,(H,33,39)(H,38,41)
InChIKeyMBYKSMCLXSPDNI-UHFFFAOYSA-N
MW575.56 g/mol
LogP5.70
Rot. Bonds6

About N-[6-methyl-5-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide

N-[6-methyl-5-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide (PubChem CID 164905529) has the molecular formula C28H24F3N9O2 and a molecular weight of 575.56 g/mol. Its IUPAC name is N-[6-methyl-5-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[6-methyl-5-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide
PubChem CID164905529
Molecular FormulaC28H24F3N9O2
Molecular Weight575.56 g/mol
Exact Mass575.20
IUPAC NameN-[6-methyl-5-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide
SMILESCc1ncc(NC(=O)c2cc(C(F)(F)F)ccn2)cc1Nc1ncccc1-c1ncnc2c1ncn2C1CCCCO1
InChIInChI=1S/C28H24F3N9O2/c1-16-20(12-18(13-34-16)38-27(41)21-11-17(7-9-32-21)28(29,30)31)39-25-19(5-4-8-33-25)23-24-26(36-14-35-23)40(15-37-24)22-6-2-3-10-42-22/h4-5,7-9,11-15,22H,2-3,6,10H2,1H3,(H,33,39)(H,38,41)
InChIKeyMBYKSMCLXSPDNI-UHFFFAOYSA-N
XLogP5.70
TPSA132.63 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.56
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[6-methyl-5-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide?
The IUPAC name of N-[6-methyl-5-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide (CID 164905529) is N-[6-methyl-5-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide.
What is the SMILES notation for N-[6-methyl-5-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide?
The canonical SMILES for N-[6-methyl-5-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide is Cc1ncc(NC(=O)c2cc(C(F)(F)F)ccn2)cc1Nc1ncccc1-c1ncnc2c1ncn2C1CCCCO1.
What is the InChIKey of N-[6-methyl-5-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide?
The InChIKey is MBYKSMCLXSPDNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F3N9O2/c1-16-20(12-18(13-34-16)38-27(41)21-11-17(7-9-32-21)28(29,30)31)39-25-19(5-4-8-33-25)23-24-26(36-14-35-23)40(15-37-24)22-6-2-3-10-42-22/h4-5,7-9,11-15,22H,2-3,6,10H2,1H3,(H,33,39)(H,38,41).
What are the key properties of N-[6-methyl-5-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide?
N-[6-methyl-5-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide has a molecular weight of 575.56 g/mol, XLogP of 5.70, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-methyl-5-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide is sourced from PubChem (CID 164905529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).