5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]-N-[6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-pyridinyl]pyrimidin-2-amine

C28H35F2N7O3 — CID 90166115

IUPAC5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]-N-[6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-pyridinyl]pyrimidin-2-amine
SMILESCOc1cc(OC)c(F)c(COc2cnc(Nc3ccc(N4CCC(N5CCN(C)CC5)CC4)nc3)nc2)c1F
InChIInChI=1S/C28H35F2N7O3/c1-35-10-12-36(13-11-35)20-6-8-37(9-7-20)25-5-4-19(15-31-25)34-28-32-16-21(17-33-28)40-18-22-26(29)23(38-2)14-24(39-3)27(22)30/h4-5,14-17,20H,6-13,18H2,1-3H3,(H,32,33,34)
InChIKeyMYAWFSOGKJRLPC-UHFFFAOYSA-N
MW555.63 g/mol
LogP3.71
Rot. Bonds9

About 5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]-N-[6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-pyridinyl]pyrimidin-2-amine

5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]-N-[6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-pyridinyl]pyrimidin-2-amine (PubChem CID 90166115) has the molecular formula C28H35F2N7O3 and a molecular weight of 555.63 g/mol. Its IUPAC name is 5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]-N-[6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-pyridinyl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]-N-[6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-pyridinyl]pyrimidin-2-amine
PubChem CID90166115
Molecular FormulaC28H35F2N7O3
Molecular Weight555.63 g/mol
Exact Mass555.28
IUPAC Name5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]-N-[6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-pyridinyl]pyrimidin-2-amine
SMILESCOc1cc(OC)c(F)c(COc2cnc(Nc3ccc(N4CCC(N5CCN(C)CC5)CC4)nc3)nc2)c1F
InChIInChI=1S/C28H35F2N7O3/c1-35-10-12-36(13-11-35)20-6-8-37(9-7-20)25-5-4-19(15-31-25)34-28-32-16-21(17-33-28)40-18-22-26(29)23(38-2)14-24(39-3)27(22)30/h4-5,14-17,20H,6-13,18H2,1-3H3,(H,32,33,34)
InChIKeyMYAWFSOGKJRLPC-UHFFFAOYSA-N
XLogP3.71
TPSA88.11 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.63
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]-N-[6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-pyridinyl]pyrimidin-2-amine?
The IUPAC name of 5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]-N-[6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-pyridinyl]pyrimidin-2-amine (CID 90166115) is 5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]-N-[6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-pyridinyl]pyrimidin-2-amine.
What is the SMILES notation for 5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]-N-[6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-pyridinyl]pyrimidin-2-amine?
The canonical SMILES for 5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]-N-[6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-pyridinyl]pyrimidin-2-amine is COc1cc(OC)c(F)c(COc2cnc(Nc3ccc(N4CCC(N5CCN(C)CC5)CC4)nc3)nc2)c1F.
What is the InChIKey of 5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]-N-[6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-pyridinyl]pyrimidin-2-amine?
The InChIKey is MYAWFSOGKJRLPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35F2N7O3/c1-35-10-12-36(13-11-35)20-6-8-37(9-7-20)25-5-4-19(15-31-25)34-28-32-16-21(17-33-28)40-18-22-26(29)23(38-2)14-24(39-3)27(22)30/h4-5,14-17,20H,6-13,18H2,1-3H3,(H,32,33,34).
What are the key properties of 5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]-N-[6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-pyridinyl]pyrimidin-2-amine?
5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]-N-[6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-pyridinyl]pyrimidin-2-amine has a molecular weight of 555.63 g/mol, XLogP of 3.71, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]-N-[6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-pyridinyl]pyrimidin-2-amine is sourced from PubChem (CID 90166115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).