5-[(3,5-difluorophenyl)methyl]-3-N-[[3-[5-(piperidin-4-ylmethoxy)pyrimidin-2-yl]phenyl]methyl]pyrazine-2,3-diamine

C28H29F2N7O — CID 130351416

IUPAC5-[(3,5-difluorophenyl)methyl]-3-N-[[3-[5-(piperidin-4-ylmethoxy)pyrimidin-2-yl]phenyl]methyl]pyrazine-2,3-diamine
SMILESNc1ncc(Cc2cc(F)cc(F)c2)nc1NCc1cccc(-c2ncc(OCC3CCNCC3)cn2)c1
InChIInChI=1S/C28H29F2N7O/c29-22-9-20(10-23(30)12-22)11-24-14-33-26(31)28(37-24)34-13-19-2-1-3-21(8-19)27-35-15-25(16-36-27)38-17-18-4-6-32-7-5-18/h1-3,8-10,12,14-16,18,32H,4-7,11,13,17H2,(H2,31,33)(H,34,37)
InChIKeyARKWWFWVCPBQCK-UHFFFAOYSA-N
MW517.58 g/mol
LogP4.38
Rot. Bonds9

About 5-[(3,5-difluorophenyl)methyl]-3-N-[[3-[5-(piperidin-4-ylmethoxy)pyrimidin-2-yl]phenyl]methyl]pyrazine-2,3-diamine

5-[(3,5-difluorophenyl)methyl]-3-N-[[3-[5-(piperidin-4-ylmethoxy)pyrimidin-2-yl]phenyl]methyl]pyrazine-2,3-diamine (PubChem CID 130351416) has the molecular formula C28H29F2N7O and a molecular weight of 517.58 g/mol. Its IUPAC name is 5-[(3,5-difluorophenyl)methyl]-3-N-[[3-[5-(piperidin-4-ylmethoxy)pyrimidin-2-yl]phenyl]methyl]pyrazine-2,3-diamine.

Molecular Properties

Compound Name5-[(3,5-difluorophenyl)methyl]-3-N-[[3-[5-(piperidin-4-ylmethoxy)pyrimidin-2-yl]phenyl]methyl]pyrazine-2,3-diamine
PubChem CID130351416
Molecular FormulaC28H29F2N7O
Molecular Weight517.58 g/mol
Exact Mass517.24
IUPAC Name5-[(3,5-difluorophenyl)methyl]-3-N-[[3-[5-(piperidin-4-ylmethoxy)pyrimidin-2-yl]phenyl]methyl]pyrazine-2,3-diamine
SMILESNc1ncc(Cc2cc(F)cc(F)c2)nc1NCc1cccc(-c2ncc(OCC3CCNCC3)cn2)c1
InChIInChI=1S/C28H29F2N7O/c29-22-9-20(10-23(30)12-22)11-24-14-33-26(31)28(37-24)34-13-19-2-1-3-21(8-19)27-35-15-25(16-36-27)38-17-18-4-6-32-7-5-18/h1-3,8-10,12,14-16,18,32H,4-7,11,13,17H2,(H2,31,33)(H,34,37)
InChIKeyARKWWFWVCPBQCK-UHFFFAOYSA-N
XLogP4.38
TPSA110.87 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.58
LogP ≤ 54.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[(3,5-difluorophenyl)methyl]-3-N-[[3-[5-(piperidin-4-ylmethoxy)pyrimidin-2-yl]phenyl]methyl]pyrazine-2,3-diamine?
The IUPAC name of 5-[(3,5-difluorophenyl)methyl]-3-N-[[3-[5-(piperidin-4-ylmethoxy)pyrimidin-2-yl]phenyl]methyl]pyrazine-2,3-diamine (CID 130351416) is 5-[(3,5-difluorophenyl)methyl]-3-N-[[3-[5-(piperidin-4-ylmethoxy)pyrimidin-2-yl]phenyl]methyl]pyrazine-2,3-diamine.
What is the SMILES notation for 5-[(3,5-difluorophenyl)methyl]-3-N-[[3-[5-(piperidin-4-ylmethoxy)pyrimidin-2-yl]phenyl]methyl]pyrazine-2,3-diamine?
The canonical SMILES for 5-[(3,5-difluorophenyl)methyl]-3-N-[[3-[5-(piperidin-4-ylmethoxy)pyrimidin-2-yl]phenyl]methyl]pyrazine-2,3-diamine is Nc1ncc(Cc2cc(F)cc(F)c2)nc1NCc1cccc(-c2ncc(OCC3CCNCC3)cn2)c1.
What is the InChIKey of 5-[(3,5-difluorophenyl)methyl]-3-N-[[3-[5-(piperidin-4-ylmethoxy)pyrimidin-2-yl]phenyl]methyl]pyrazine-2,3-diamine?
The InChIKey is ARKWWFWVCPBQCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F2N7O/c29-22-9-20(10-23(30)12-22)11-24-14-33-26(31)28(37-24)34-13-19-2-1-3-21(8-19)27-35-15-25(16-36-27)38-17-18-4-6-32-7-5-18/h1-3,8-10,12,14-16,18,32H,4-7,11,13,17H2,(H2,31,33)(H,34,37).
What are the key properties of 5-[(3,5-difluorophenyl)methyl]-3-N-[[3-[5-(piperidin-4-ylmethoxy)pyrimidin-2-yl]phenyl]methyl]pyrazine-2,3-diamine?
5-[(3,5-difluorophenyl)methyl]-3-N-[[3-[5-(piperidin-4-ylmethoxy)pyrimidin-2-yl]phenyl]methyl]pyrazine-2,3-diamine has a molecular weight of 517.58 g/mol, XLogP of 4.38, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,5-difluorophenyl)methyl]-3-N-[[3-[5-(piperidin-4-ylmethoxy)pyrimidin-2-yl]phenyl]methyl]pyrazine-2,3-diamine is sourced from PubChem (CID 130351416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).