N-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-2-[4-(pyridin-4-ylmethyl)piperidin-1-yl]pyrimidin-4-amine

C27H35N5O — CID 44816003

IUPACN-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-2-[4-(pyridin-4-ylmethyl)piperidin-1-yl]pyrimidin-4-amine
SMILESCCOc1cc(C)c(Nc2ccnc(N3CCC(Cc4ccncc4)CC3)n2)cc1C(C)C
InChIInChI=1S/C27H35N5O/c1-5-33-25-16-20(4)24(18-23(25)19(2)3)30-26-8-13-29-27(31-26)32-14-9-22(10-15-32)17-21-6-11-28-12-7-21/h6-8,11-13,16,18-19,22H,5,9-10,14-15,17H2,1-4H3,(H,29,30,31)
InChIKeyXSQAIVOSNMBQLC-UHFFFAOYSA-N
MW445.61 g/mol
LogP5.90
Rot. Bonds8

About N-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-2-[4-(pyridin-4-ylmethyl)piperidin-1-yl]pyrimidin-4-amine

N-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-2-[4-(pyridin-4-ylmethyl)piperidin-1-yl]pyrimidin-4-amine (PubChem CID 44816003) has the molecular formula C27H35N5O and a molecular weight of 445.61 g/mol. Its IUPAC name is N-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-2-[4-(pyridin-4-ylmethyl)piperidin-1-yl]pyrimidin-4-amine.

Molecular Properties

Compound NameN-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-2-[4-(pyridin-4-ylmethyl)piperidin-1-yl]pyrimidin-4-amine
PubChem CID44816003
Molecular FormulaC27H35N5O
Molecular Weight445.61 g/mol
Exact Mass445.28
IUPAC NameN-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-2-[4-(pyridin-4-ylmethyl)piperidin-1-yl]pyrimidin-4-amine
SMILESCCOc1cc(C)c(Nc2ccnc(N3CCC(Cc4ccncc4)CC3)n2)cc1C(C)C
InChIInChI=1S/C27H35N5O/c1-5-33-25-16-20(4)24(18-23(25)19(2)3)30-26-8-13-29-27(31-26)32-14-9-22(10-15-32)17-21-6-11-28-12-7-21/h6-8,11-13,16,18-19,22H,5,9-10,14-15,17H2,1-4H3,(H,29,30,31)
InChIKeyXSQAIVOSNMBQLC-UHFFFAOYSA-N
XLogP5.90
TPSA63.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.61
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-2-[4-(pyridin-4-ylmethyl)piperidin-1-yl]pyrimidin-4-amine?
The IUPAC name of N-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-2-[4-(pyridin-4-ylmethyl)piperidin-1-yl]pyrimidin-4-amine (CID 44816003) is N-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-2-[4-(pyridin-4-ylmethyl)piperidin-1-yl]pyrimidin-4-amine.
What is the SMILES notation for N-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-2-[4-(pyridin-4-ylmethyl)piperidin-1-yl]pyrimidin-4-amine?
The canonical SMILES for N-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-2-[4-(pyridin-4-ylmethyl)piperidin-1-yl]pyrimidin-4-amine is CCOc1cc(C)c(Nc2ccnc(N3CCC(Cc4ccncc4)CC3)n2)cc1C(C)C.
What is the InChIKey of N-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-2-[4-(pyridin-4-ylmethyl)piperidin-1-yl]pyrimidin-4-amine?
The InChIKey is XSQAIVOSNMBQLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N5O/c1-5-33-25-16-20(4)24(18-23(25)19(2)3)30-26-8-13-29-27(31-26)32-14-9-22(10-15-32)17-21-6-11-28-12-7-21/h6-8,11-13,16,18-19,22H,5,9-10,14-15,17H2,1-4H3,(H,29,30,31).
What are the key properties of N-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-2-[4-(pyridin-4-ylmethyl)piperidin-1-yl]pyrimidin-4-amine?
N-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-2-[4-(pyridin-4-ylmethyl)piperidin-1-yl]pyrimidin-4-amine has a molecular weight of 445.61 g/mol, XLogP of 5.90, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-2-[4-(pyridin-4-ylmethyl)piperidin-1-yl]pyrimidin-4-amine is sourced from PubChem (CID 44816003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).