N-[(2S)-1-methoxypropan-2-yl]-5-(oxan-4-yloxy)-8-[(3S)-piperidin-3-yl]pyrido[4,3-d]pyrimidin-2-amine

C21H31N5O3 — CID 137420260

IUPACN-[(2S)-1-methoxypropan-2-yl]-5-(oxan-4-yloxy)-8-[(3S)-piperidin-3-yl]pyrido[4,3-d]pyrimidin-2-amine
SMILESCOC[C@H](C)Nc1ncc2c(OC3CCOCC3)ncc([C@@H]3CCCNC3)c2n1
InChIInChI=1S/C21H31N5O3/c1-14(13-27-2)25-21-24-12-18-19(26-21)17(15-4-3-7-22-10-15)11-23-20(18)29-16-5-8-28-9-6-16/h11-12,14-16,22H,3-10,13H2,1-2H3,(H,24,25,26)/t14-,15+/m0/s1
InChIKeyBTOWZFPEYHBXDX-LSDHHAIUSA-N
MW401.51 g/mol
LogP2.50
Rot. Bonds7

About N-[(2S)-1-methoxypropan-2-yl]-5-(oxan-4-yloxy)-8-[(3S)-piperidin-3-yl]pyrido[4,3-d]pyrimidin-2-amine

N-[(2S)-1-methoxypropan-2-yl]-5-(oxan-4-yloxy)-8-[(3S)-piperidin-3-yl]pyrido[4,3-d]pyrimidin-2-amine (PubChem CID 137420260) has the molecular formula C21H31N5O3 and a molecular weight of 401.51 g/mol. Its IUPAC name is N-[(2S)-1-methoxypropan-2-yl]-5-(oxan-4-yloxy)-8-[(3S)-piperidin-3-yl]pyrido[4,3-d]pyrimidin-2-amine.

Molecular Properties

Compound NameN-[(2S)-1-methoxypropan-2-yl]-5-(oxan-4-yloxy)-8-[(3S)-piperidin-3-yl]pyrido[4,3-d]pyrimidin-2-amine
PubChem CID137420260
Molecular FormulaC21H31N5O3
Molecular Weight401.51 g/mol
Exact Mass401.24
IUPAC NameN-[(2S)-1-methoxypropan-2-yl]-5-(oxan-4-yloxy)-8-[(3S)-piperidin-3-yl]pyrido[4,3-d]pyrimidin-2-amine
SMILESCOC[C@H](C)Nc1ncc2c(OC3CCOCC3)ncc([C@@H]3CCCNC3)c2n1
InChIInChI=1S/C21H31N5O3/c1-14(13-27-2)25-21-24-12-18-19(26-21)17(15-4-3-7-22-10-15)11-23-20(18)29-16-5-8-28-9-6-16/h11-12,14-16,22H,3-10,13H2,1-2H3,(H,24,25,26)/t14-,15+/m0/s1
InChIKeyBTOWZFPEYHBXDX-LSDHHAIUSA-N
XLogP2.50
TPSA90.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-(oxan-4-yloxy)pyrido[4,3-d]pyrimidin-8-yl]cyclohexan-1-ol
CID 155100440
N-[(2S)-1-methoxypropan-2-yl]-8-[(3S)-1-methylpiperidin-3-yl]-5-(oxan-4-yloxy)pyrido[4,3-d]pyrimidin-2-amine
CID 137420280
8-(1,4-dioxaspiro[4.5]decan-8-yl)-N-(1-methoxypropan-2-yl)-5-(oxan-4-yloxy)pyrido[4,3-d]pyrimidin-2-amine
CID 137409168
8-iodo-N-(1-methoxypropan-2-yl)-5-(oxan-4-yloxy)pyrido[4,3-d]pyrimidin-2-amine
CID 137409197
4-[5-piperidin-4-yloxy-2-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-8-yl]cyclohexan-1-ol
CID 155120004
4-[5-ethoxy-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrido[4,3-d]pyrimidin-8-yl]cyclohexan-1-ol
CID 137420172
3-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-(oxan-4-yloxy)pyrido[4,3-d]pyrimidin-8-yl]benzenesulfonamide
CID 137420298
N-butyl-8-cyclohexyl-5-(oxan-4-yloxy)pyrido[4,3-d]pyrimidin-2-amine
CID 142517727
4-[5-[1-(2-methoxyethyl)piperidin-4-yl]oxy-2-(pentan-2-ylamino)pyrido[4,3-d]pyrimidin-8-yl]cyclohexan-1-ol
CID 137419878
4-[2-[[(2R)-butan-2-yl]amino]-5-(1-methylpiperidin-4-yl)oxypyrido[4,3-d]pyrimidin-8-yl]cyclohexan-1-ol
CID 155120196
8-cyclohexyl-N-[(1S)-3,3-difluorocyclopentyl]-5-(oxan-4-yloxy)pyrido[4,3-d]pyrimidin-2-amine
CID 137420141
8-(1,4-dioxaspiro[4.5]decan-8-yl)-2-[(2R)-3-methoxy-2-methylpropyl]-5-(oxan-4-yloxy)pyrido[4,3-d]pyrimidine
CID 160854784

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-methoxypropan-2-yl]-5-(oxan-4-yloxy)-8-[(3S)-piperidin-3-yl]pyrido[4,3-d]pyrimidin-2-amine?
The IUPAC name of N-[(2S)-1-methoxypropan-2-yl]-5-(oxan-4-yloxy)-8-[(3S)-piperidin-3-yl]pyrido[4,3-d]pyrimidin-2-amine (CID 137420260) is N-[(2S)-1-methoxypropan-2-yl]-5-(oxan-4-yloxy)-8-[(3S)-piperidin-3-yl]pyrido[4,3-d]pyrimidin-2-amine.
What is the SMILES notation for N-[(2S)-1-methoxypropan-2-yl]-5-(oxan-4-yloxy)-8-[(3S)-piperidin-3-yl]pyrido[4,3-d]pyrimidin-2-amine?
The canonical SMILES for N-[(2S)-1-methoxypropan-2-yl]-5-(oxan-4-yloxy)-8-[(3S)-piperidin-3-yl]pyrido[4,3-d]pyrimidin-2-amine is COC[C@H](C)Nc1ncc2c(OC3CCOCC3)ncc([C@@H]3CCCNC3)c2n1.
What is the InChIKey of N-[(2S)-1-methoxypropan-2-yl]-5-(oxan-4-yloxy)-8-[(3S)-piperidin-3-yl]pyrido[4,3-d]pyrimidin-2-amine?
The InChIKey is BTOWZFPEYHBXDX-LSDHHAIUSA-N. The full InChI is InChI=1S/C21H31N5O3/c1-14(13-27-2)25-21-24-12-18-19(26-21)17(15-4-3-7-22-10-15)11-23-20(18)29-16-5-8-28-9-6-16/h11-12,14-16,22H,3-10,13H2,1-2H3,(H,24,25,26)/t14-,15+/m0/s1.
What are the key properties of N-[(2S)-1-methoxypropan-2-yl]-5-(oxan-4-yloxy)-8-[(3S)-piperidin-3-yl]pyrido[4,3-d]pyrimidin-2-amine?
N-[(2S)-1-methoxypropan-2-yl]-5-(oxan-4-yloxy)-8-[(3S)-piperidin-3-yl]pyrido[4,3-d]pyrimidin-2-amine has a molecular weight of 401.51 g/mol, XLogP of 2.50, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-methoxypropan-2-yl]-5-(oxan-4-yloxy)-8-[(3S)-piperidin-3-yl]pyrido[4,3-d]pyrimidin-2-amine is sourced from PubChem (CID 137420260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).