N-[[(3R)-1-(3-methoxypropyl)pyrrolidin-3-yl]methyl]-4-(1-methylpyrazol-4-yl)pyrimidin-2-amine

C17H26N6O — CID 30921199

IUPACN-[[(3R)-1-(3-methoxypropyl)pyrrolidin-3-yl]methyl]-4-(1-methylpyrazol-4-yl)pyrimidin-2-amine
SMILESCOCCCN1CC[C@H](CNc2nccc(-c3cnn(C)c3)n2)C1
InChIInChI=1S/C17H26N6O/c1-22-13-15(11-20-22)16-4-6-18-17(21-16)19-10-14-5-8-23(12-14)7-3-9-24-2/h4,6,11,13-14H,3,5,7-10,12H2,1-2H3,(H,18,19,21)/t14-/m1/s1
InChIKeyIKYRHTPNIVRUOH-CQSZACIVSA-N
MW330.44 g/mol
LogP1.65
Rot. Bonds8

About N-[[(3R)-1-(3-methoxypropyl)pyrrolidin-3-yl]methyl]-4-(1-methylpyrazol-4-yl)pyrimidin-2-amine

N-[[(3R)-1-(3-methoxypropyl)pyrrolidin-3-yl]methyl]-4-(1-methylpyrazol-4-yl)pyrimidin-2-amine (PubChem CID 30921199) has the molecular formula C17H26N6O and a molecular weight of 330.44 g/mol. Its IUPAC name is N-[[(3R)-1-(3-methoxypropyl)pyrrolidin-3-yl]methyl]-4-(1-methylpyrazol-4-yl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[[(3R)-1-(3-methoxypropyl)pyrrolidin-3-yl]methyl]-4-(1-methylpyrazol-4-yl)pyrimidin-2-amine
PubChem CID30921199
Molecular FormulaC17H26N6O
Molecular Weight330.44 g/mol
Exact Mass330.22
IUPAC NameN-[[(3R)-1-(3-methoxypropyl)pyrrolidin-3-yl]methyl]-4-(1-methylpyrazol-4-yl)pyrimidin-2-amine
SMILESCOCCCN1CC[C@H](CNc2nccc(-c3cnn(C)c3)n2)C1
InChIInChI=1S/C17H26N6O/c1-22-13-15(11-20-22)16-4-6-18-17(21-16)19-10-14-5-8-23(12-14)7-3-9-24-2/h4,6,11,13-14H,3,5,7-10,12H2,1-2H3,(H,18,19,21)/t14-/m1/s1
InChIKeyIKYRHTPNIVRUOH-CQSZACIVSA-N
XLogP1.65
TPSA68.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.44
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[(3R)-1-(3-methoxypropyl)pyrrolidin-3-yl]methyl]-4-(1-methylpyrazol-4-yl)pyrimidin-2-amine?
The IUPAC name of N-[[(3R)-1-(3-methoxypropyl)pyrrolidin-3-yl]methyl]-4-(1-methylpyrazol-4-yl)pyrimidin-2-amine (CID 30921199) is N-[[(3R)-1-(3-methoxypropyl)pyrrolidin-3-yl]methyl]-4-(1-methylpyrazol-4-yl)pyrimidin-2-amine.
What is the SMILES notation for N-[[(3R)-1-(3-methoxypropyl)pyrrolidin-3-yl]methyl]-4-(1-methylpyrazol-4-yl)pyrimidin-2-amine?
The canonical SMILES for N-[[(3R)-1-(3-methoxypropyl)pyrrolidin-3-yl]methyl]-4-(1-methylpyrazol-4-yl)pyrimidin-2-amine is COCCCN1CC[C@H](CNc2nccc(-c3cnn(C)c3)n2)C1.
What is the InChIKey of N-[[(3R)-1-(3-methoxypropyl)pyrrolidin-3-yl]methyl]-4-(1-methylpyrazol-4-yl)pyrimidin-2-amine?
The InChIKey is IKYRHTPNIVRUOH-CQSZACIVSA-N. The full InChI is InChI=1S/C17H26N6O/c1-22-13-15(11-20-22)16-4-6-18-17(21-16)19-10-14-5-8-23(12-14)7-3-9-24-2/h4,6,11,13-14H,3,5,7-10,12H2,1-2H3,(H,18,19,21)/t14-/m1/s1.
What are the key properties of N-[[(3R)-1-(3-methoxypropyl)pyrrolidin-3-yl]methyl]-4-(1-methylpyrazol-4-yl)pyrimidin-2-amine?
N-[[(3R)-1-(3-methoxypropyl)pyrrolidin-3-yl]methyl]-4-(1-methylpyrazol-4-yl)pyrimidin-2-amine has a molecular weight of 330.44 g/mol, XLogP of 1.65, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3R)-1-(3-methoxypropyl)pyrrolidin-3-yl]methyl]-4-(1-methylpyrazol-4-yl)pyrimidin-2-amine is sourced from PubChem (CID 30921199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).