4-(3-ethynylphenyl)-N-[(1R,2R)-2-methoxycyclopentyl]-6-[1-[[6-(methoxymethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-amine

About 4-(3-ethynylphenyl)-N-[(1R,2R)-2-methoxycyclopentyl]-6-[1-[[6-(methoxymethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-amine

4-(3-ethynylphenyl)-N-[(1R,2R)-2-methoxycyclopentyl]-6-[1-[[6-(methoxymethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-amine (PubChem CID 165040893) has the molecular formula C28H29N7O2 and a molecular weight of 495.59 g/mol. Its IUPAC name is 4-(3-ethynylphenyl)-N-[(1R,2R)-2-methoxycyclopentyl]-6-[1-[[6-(methoxymethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name	4-(3-ethynylphenyl)-N-[(1R,2R)-2-methoxycyclopentyl]-6-[1-[[6-(methoxymethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-amine
PubChem CID	165040893
Molecular Formula	C28H29N7O2
Molecular Weight	495.59 g/mol
Exact Mass	495.24
IUPAC Name	4-(3-ethynylphenyl)-N-[(1R,2R)-2-methoxycyclopentyl]-6-[1-[[6-(methoxymethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-amine
SMILES	C#Cc1cccc(-c2cc(-c3cn(Cc4cccc(COC)n4)nn3)nc(N[C@@H]3CCC[C@H]3OC)n2)c1
InChI	InChI=1S/C28H29N7O2/c1-4-19-8-5-9-20(14-19)24-15-25(32-28(31-24)30-23-12-7-13-27(23)37-3)26-17-35(34-33-26)16-21-10-6-11-22(29-21)18-36-2/h1,5-6,8-11,14-15,17,23,27H,7,12-13,16,18H2,2-3H3,(H,30,31,32)/t23-,27-/m1/s1
InChIKey	IIJIJXJKDWCZMX-YIXXDRMTSA-N
XLogP	3.95
TPSA	99.87 Å²
H-Bond Donors	1
H-Bond Acceptors	9
Rotatable Bonds	9
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.59
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-(3-ethynylphenyl)-N-[(1R,2R)-2-methoxycyclopentyl]-6-[1-[[6-(methoxymethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-amine?

The IUPAC name of 4-(3-ethynylphenyl)-N-[(1R,2R)-2-methoxycyclopentyl]-6-[1-[[6-(methoxymethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-amine (CID 165040893) is 4-(3-ethynylphenyl)-N-[(1R,2R)-2-methoxycyclopentyl]-6-[1-[[6-(methoxymethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-amine.

What is the SMILES notation for 4-(3-ethynylphenyl)-N-[(1R,2R)-2-methoxycyclopentyl]-6-[1-[[6-(methoxymethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-amine?

The canonical SMILES for 4-(3-ethynylphenyl)-N-[(1R,2R)-2-methoxycyclopentyl]-6-[1-[[6-(methoxymethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-amine is C#Cc1cccc(-c2cc(-c3cn(Cc4cccc(COC)n4)nn3)nc(N[C@@H]3CCC[C@H]3OC)n2)c1.

What is the InChIKey of 4-(3-ethynylphenyl)-N-[(1R,2R)-2-methoxycyclopentyl]-6-[1-[[6-(methoxymethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-amine?

The InChIKey is IIJIJXJKDWCZMX-YIXXDRMTSA-N. The full InChI is InChI=1S/C28H29N7O2/c1-4-19-8-5-9-20(14-19)24-15-25(32-28(31-24)30-23-12-7-13-27(23)37-3)26-17-35(34-33-26)16-21-10-6-11-22(29-21)18-36-2/h1,5-6,8-11,14-15,17,23,27H,7,12-13,16,18H2,2-3H3,(H,30,31,32)/t23-,27-/m1/s1.

What are the key properties of 4-(3-ethynylphenyl)-N-[(1R,2R)-2-methoxycyclopentyl]-6-[1-[[6-(methoxymethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-amine?

4-(3-ethynylphenyl)-N-[(1R,2R)-2-methoxycyclopentyl]-6-[1-[[6-(methoxymethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-amine has a molecular weight of 495.59 g/mol, XLogP of 3.95, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-ethynylphenyl)-N-[(1R,2R)-2-methoxycyclopentyl]-6-[1-[[6-(methoxymethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-amine is sourced from PubChem (CID 165040893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).