N-[2-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,4-dihydropyrimidin-6-yl]amino]cyclohexyl]butanamide

C21H27FN6O — CID 122518630

IUPACN-[2-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,4-dihydropyrimidin-6-yl]amino]cyclohexyl]butanamide
SMILESCCCC(=O)NC1CCCCC1NC1=C(F)CN=C(c2c[nH]c3ncccc23)N1
InChIInChI=1S/C21H27FN6O/c1-2-6-18(29)26-16-8-3-4-9-17(16)27-21-15(22)12-25-20(28-21)14-11-24-19-13(14)7-5-10-23-19/h5,7,10-11,16-17,27H,2-4,6,8-9,12H2,1H3,(H,23,24)(H,25,28)(H,26,29)
InChIKeyUXRWFMQBFHUIOT-UHFFFAOYSA-N
MW398.49 g/mol
LogP2.87
Rot. Bonds6

About N-[2-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,4-dihydropyrimidin-6-yl]amino]cyclohexyl]butanamide

N-[2-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,4-dihydropyrimidin-6-yl]amino]cyclohexyl]butanamide (PubChem CID 122518630) has the molecular formula C21H27FN6O and a molecular weight of 398.49 g/mol. Its IUPAC name is N-[2-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,4-dihydropyrimidin-6-yl]amino]cyclohexyl]butanamide.

Molecular Properties

Compound NameN-[2-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,4-dihydropyrimidin-6-yl]amino]cyclohexyl]butanamide
PubChem CID122518630
Molecular FormulaC21H27FN6O
Molecular Weight398.49 g/mol
Exact Mass398.22
IUPAC NameN-[2-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,4-dihydropyrimidin-6-yl]amino]cyclohexyl]butanamide
SMILESCCCC(=O)NC1CCCCC1NC1=C(F)CN=C(c2c[nH]c3ncccc23)N1
InChIInChI=1S/C21H27FN6O/c1-2-6-18(29)26-16-8-3-4-9-17(16)27-21-15(22)12-25-20(28-21)14-11-24-19-13(14)7-5-10-23-19/h5,7,10-11,16-17,27H,2-4,6,8-9,12H2,1H3,(H,23,24)(H,25,28)(H,26,29)
InChIKeyUXRWFMQBFHUIOT-UHFFFAOYSA-N
XLogP2.87
TPSA94.20 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 52.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,4-dihydropyrimidin-6-yl]amino]cyclohexyl]butanamide?
The IUPAC name of N-[2-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,4-dihydropyrimidin-6-yl]amino]cyclohexyl]butanamide (CID 122518630) is N-[2-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,4-dihydropyrimidin-6-yl]amino]cyclohexyl]butanamide.
What is the SMILES notation for N-[2-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,4-dihydropyrimidin-6-yl]amino]cyclohexyl]butanamide?
The canonical SMILES for N-[2-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,4-dihydropyrimidin-6-yl]amino]cyclohexyl]butanamide is CCCC(=O)NC1CCCCC1NC1=C(F)CN=C(c2c[nH]c3ncccc23)N1.
What is the InChIKey of N-[2-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,4-dihydropyrimidin-6-yl]amino]cyclohexyl]butanamide?
The InChIKey is UXRWFMQBFHUIOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN6O/c1-2-6-18(29)26-16-8-3-4-9-17(16)27-21-15(22)12-25-20(28-21)14-11-24-19-13(14)7-5-10-23-19/h5,7,10-11,16-17,27H,2-4,6,8-9,12H2,1H3,(H,23,24)(H,25,28)(H,26,29).
What are the key properties of N-[2-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,4-dihydropyrimidin-6-yl]amino]cyclohexyl]butanamide?
N-[2-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,4-dihydropyrimidin-6-yl]amino]cyclohexyl]butanamide has a molecular weight of 398.49 g/mol, XLogP of 2.87, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,4-dihydropyrimidin-6-yl]amino]cyclohexyl]butanamide is sourced from PubChem (CID 122518630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).