3-[(2R)-2-[[[[(1S)-1-(1,3-dioxepan-2-yl)ethyl]amino]-phenoxyphosphoryl]methoxy]propyl]imidazo[4,5-b]pyridin-7-amine

C23H32N5O5P — CID 162068923

IUPAC3-[(2R)-2-[[[[(1S)-1-(1,3-dioxepan-2-yl)ethyl]amino]-phenoxyphosphoryl]methoxy]propyl]imidazo[4,5-b]pyridin-7-amine
SMILESC[C@H](Cn1cnc2c(N)ccnc21)OC[P@](=O)(N[C@@H](C)C1OCCCCO1)Oc1ccccc1
InChIInChI=1S/C23H32N5O5P/c1-17(14-28-15-26-21-20(24)10-11-25-22(21)28)32-16-34(29,33-19-8-4-3-5-9-19)27-18(2)23-30-12-6-7-13-31-23/h3-5,8-11,15,17-18,23H,6-7,12-14,16H2,1-2H3,(H2,24,25)(H,27,29)/t17-,18+,34-/m1/s1
InChIKeyIYXFCKJTYDDQCH-RQRDFJDXSA-N
MW489.51 g/mol
LogP3.78
Rot. Bonds10

About 3-[(2R)-2-[[[[(1S)-1-(1,3-dioxepan-2-yl)ethyl]amino]-phenoxyphosphoryl]methoxy]propyl]imidazo[4,5-b]pyridin-7-amine

3-[(2R)-2-[[[[(1S)-1-(1,3-dioxepan-2-yl)ethyl]amino]-phenoxyphosphoryl]methoxy]propyl]imidazo[4,5-b]pyridin-7-amine (PubChem CID 162068923) has the molecular formula C23H32N5O5P and a molecular weight of 489.51 g/mol. Its IUPAC name is 3-[(2R)-2-[[[[(1S)-1-(1,3-dioxepan-2-yl)ethyl]amino]-phenoxyphosphoryl]methoxy]propyl]imidazo[4,5-b]pyridin-7-amine.

Molecular Properties

Compound Name3-[(2R)-2-[[[[(1S)-1-(1,3-dioxepan-2-yl)ethyl]amino]-phenoxyphosphoryl]methoxy]propyl]imidazo[4,5-b]pyridin-7-amine
PubChem CID162068923
Molecular FormulaC23H32N5O5P
Molecular Weight489.51 g/mol
Exact Mass489.21
IUPAC Name3-[(2R)-2-[[[[(1S)-1-(1,3-dioxepan-2-yl)ethyl]amino]-phenoxyphosphoryl]methoxy]propyl]imidazo[4,5-b]pyridin-7-amine
SMILESC[C@H](Cn1cnc2c(N)ccnc21)OC[P@](=O)(N[C@@H](C)C1OCCCCO1)Oc1ccccc1
InChIInChI=1S/C23H32N5O5P/c1-17(14-28-15-26-21-20(24)10-11-25-22(21)28)32-16-34(29,33-19-8-4-3-5-9-19)27-18(2)23-30-12-6-7-13-31-23/h3-5,8-11,15,17-18,23H,6-7,12-14,16H2,1-2H3,(H2,24,25)(H,27,29)/t17-,18+,34-/m1/s1
InChIKeyIYXFCKJTYDDQCH-RQRDFJDXSA-N
XLogP3.78
TPSA122.75 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.51
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-2-[[[[(1S)-1-(1,3-dioxepan-2-yl)ethyl]amino]-phenoxyphosphoryl]methoxy]propyl]imidazo[4,5-b]pyridin-7-amine?
The IUPAC name of 3-[(2R)-2-[[[[(1S)-1-(1,3-dioxepan-2-yl)ethyl]amino]-phenoxyphosphoryl]methoxy]propyl]imidazo[4,5-b]pyridin-7-amine (CID 162068923) is 3-[(2R)-2-[[[[(1S)-1-(1,3-dioxepan-2-yl)ethyl]amino]-phenoxyphosphoryl]methoxy]propyl]imidazo[4,5-b]pyridin-7-amine.
What is the SMILES notation for 3-[(2R)-2-[[[[(1S)-1-(1,3-dioxepan-2-yl)ethyl]amino]-phenoxyphosphoryl]methoxy]propyl]imidazo[4,5-b]pyridin-7-amine?
The canonical SMILES for 3-[(2R)-2-[[[[(1S)-1-(1,3-dioxepan-2-yl)ethyl]amino]-phenoxyphosphoryl]methoxy]propyl]imidazo[4,5-b]pyridin-7-amine is C[C@H](Cn1cnc2c(N)ccnc21)OC[P@](=O)(N[C@@H](C)C1OCCCCO1)Oc1ccccc1.
What is the InChIKey of 3-[(2R)-2-[[[[(1S)-1-(1,3-dioxepan-2-yl)ethyl]amino]-phenoxyphosphoryl]methoxy]propyl]imidazo[4,5-b]pyridin-7-amine?
The InChIKey is IYXFCKJTYDDQCH-RQRDFJDXSA-N. The full InChI is InChI=1S/C23H32N5O5P/c1-17(14-28-15-26-21-20(24)10-11-25-22(21)28)32-16-34(29,33-19-8-4-3-5-9-19)27-18(2)23-30-12-6-7-13-31-23/h3-5,8-11,15,17-18,23H,6-7,12-14,16H2,1-2H3,(H2,24,25)(H,27,29)/t17-,18+,34-/m1/s1.
What are the key properties of 3-[(2R)-2-[[[[(1S)-1-(1,3-dioxepan-2-yl)ethyl]amino]-phenoxyphosphoryl]methoxy]propyl]imidazo[4,5-b]pyridin-7-amine?
3-[(2R)-2-[[[[(1S)-1-(1,3-dioxepan-2-yl)ethyl]amino]-phenoxyphosphoryl]methoxy]propyl]imidazo[4,5-b]pyridin-7-amine has a molecular weight of 489.51 g/mol, XLogP of 3.78, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-2-[[[[(1S)-1-(1,3-dioxepan-2-yl)ethyl]amino]-phenoxyphosphoryl]methoxy]propyl]imidazo[4,5-b]pyridin-7-amine is sourced from PubChem (CID 162068923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).