1-[[[5-[6-[[(3R)-3-(2-methoxyphenyl)-2-methylbutyl]amino]pyrimidin-4-yl]-2-pyridinyl]amino]methyl]cyclopropan-1-ol

C25H31N5O2 — CID 134289238

IUPAC1-[[[5-[6-[[(3R)-3-(2-methoxyphenyl)-2-methylbutyl]amino]pyrimidin-4-yl]-2-pyridinyl]amino]methyl]cyclopropan-1-ol
SMILESCOc1ccccc1[C@H](C)C(C)CNc1cc(-c2ccc(NCC3(O)CC3)nc2)ncn1
InChIInChI=1S/C25H31N5O2/c1-17(18(2)20-6-4-5-7-22(20)32-3)13-26-24-12-21(29-16-30-24)19-8-9-23(27-14-19)28-15-25(31)10-11-25/h4-9,12,14,16-18,31H,10-11,13,15H2,1-3H3,(H,27,28)(H,26,29,30)/t17?,18-/m1/s1
InChIKeyZEPSOJURFNYXEM-QRWMCTBCSA-N
MW433.56 g/mol
LogP4.34
Rot. Bonds10

About 1-[[[5-[6-[[(3R)-3-(2-methoxyphenyl)-2-methylbutyl]amino]pyrimidin-4-yl]-2-pyridinyl]amino]methyl]cyclopropan-1-ol

1-[[[5-[6-[[(3R)-3-(2-methoxyphenyl)-2-methylbutyl]amino]pyrimidin-4-yl]-2-pyridinyl]amino]methyl]cyclopropan-1-ol (PubChem CID 134289238) has the molecular formula C25H31N5O2 and a molecular weight of 433.56 g/mol. Its IUPAC name is 1-[[[5-[6-[[(3R)-3-(2-methoxyphenyl)-2-methylbutyl]amino]pyrimidin-4-yl]-2-pyridinyl]amino]methyl]cyclopropan-1-ol.

Molecular Properties

Compound Name1-[[[5-[6-[[(3R)-3-(2-methoxyphenyl)-2-methylbutyl]amino]pyrimidin-4-yl]-2-pyridinyl]amino]methyl]cyclopropan-1-ol
PubChem CID134289238
Molecular FormulaC25H31N5O2
Molecular Weight433.56 g/mol
Exact Mass433.25
IUPAC Name1-[[[5-[6-[[(3R)-3-(2-methoxyphenyl)-2-methylbutyl]amino]pyrimidin-4-yl]-2-pyridinyl]amino]methyl]cyclopropan-1-ol
SMILESCOc1ccccc1[C@H](C)C(C)CNc1cc(-c2ccc(NCC3(O)CC3)nc2)ncn1
InChIInChI=1S/C25H31N5O2/c1-17(18(2)20-6-4-5-7-22(20)32-3)13-26-24-12-21(29-16-30-24)19-8-9-23(27-14-19)28-15-25(31)10-11-25/h4-9,12,14,16-18,31H,10-11,13,15H2,1-3H3,(H,27,28)(H,26,29,30)/t17?,18-/m1/s1
InChIKeyZEPSOJURFNYXEM-QRWMCTBCSA-N
XLogP4.34
TPSA92.19 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.56
LogP ≤ 54.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[[[5-[6-[[(3R)-3-(2-methoxyphenyl)-2-methylbutyl]amino]pyrimidin-4-yl]-2-pyridinyl]amino]methyl]cyclopropan-1-ol?
The IUPAC name of 1-[[[5-[6-[[(3R)-3-(2-methoxyphenyl)-2-methylbutyl]amino]pyrimidin-4-yl]-2-pyridinyl]amino]methyl]cyclopropan-1-ol (CID 134289238) is 1-[[[5-[6-[[(3R)-3-(2-methoxyphenyl)-2-methylbutyl]amino]pyrimidin-4-yl]-2-pyridinyl]amino]methyl]cyclopropan-1-ol.
What is the SMILES notation for 1-[[[5-[6-[[(3R)-3-(2-methoxyphenyl)-2-methylbutyl]amino]pyrimidin-4-yl]-2-pyridinyl]amino]methyl]cyclopropan-1-ol?
The canonical SMILES for 1-[[[5-[6-[[(3R)-3-(2-methoxyphenyl)-2-methylbutyl]amino]pyrimidin-4-yl]-2-pyridinyl]amino]methyl]cyclopropan-1-ol is COc1ccccc1[C@H](C)C(C)CNc1cc(-c2ccc(NCC3(O)CC3)nc2)ncn1.
What is the InChIKey of 1-[[[5-[6-[[(3R)-3-(2-methoxyphenyl)-2-methylbutyl]amino]pyrimidin-4-yl]-2-pyridinyl]amino]methyl]cyclopropan-1-ol?
The InChIKey is ZEPSOJURFNYXEM-QRWMCTBCSA-N. The full InChI is InChI=1S/C25H31N5O2/c1-17(18(2)20-6-4-5-7-22(20)32-3)13-26-24-12-21(29-16-30-24)19-8-9-23(27-14-19)28-15-25(31)10-11-25/h4-9,12,14,16-18,31H,10-11,13,15H2,1-3H3,(H,27,28)(H,26,29,30)/t17?,18-/m1/s1.
What are the key properties of 1-[[[5-[6-[[(3R)-3-(2-methoxyphenyl)-2-methylbutyl]amino]pyrimidin-4-yl]-2-pyridinyl]amino]methyl]cyclopropan-1-ol?
1-[[[5-[6-[[(3R)-3-(2-methoxyphenyl)-2-methylbutyl]amino]pyrimidin-4-yl]-2-pyridinyl]amino]methyl]cyclopropan-1-ol has a molecular weight of 433.56 g/mol, XLogP of 4.34, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[[5-[6-[[(3R)-3-(2-methoxyphenyl)-2-methylbutyl]amino]pyrimidin-4-yl]-2-pyridinyl]amino]methyl]cyclopropan-1-ol is sourced from PubChem (CID 134289238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).