(3R)-1-[6-[2-amino-1-[2-amino-5-(1-methylcyclopropyl)oxyphenyl]ethyl]pyrimidin-4-yl]pyrrolidin-3-ol

C20H27N5O2 — CID 130414379

IUPAC(3R)-1-[6-[2-amino-1-[2-amino-5-(1-methylcyclopropyl)oxyphenyl]ethyl]pyrimidin-4-yl]pyrrolidin-3-ol
SMILESCC1(Oc2ccc(N)c(C(CN)c3cc(N4CC[C@@H](O)C4)ncn3)c2)CC1
InChIInChI=1S/C20H27N5O2/c1-20(5-6-20)27-14-2-3-17(22)15(8-14)16(10-21)18-9-19(24-12-23-18)25-7-4-13(26)11-25/h2-3,8-9,12-13,16,26H,4-7,10-11,21-22H2,1H3/t13-,16?/m1/s1
InChIKeyJOYYJZBGHARVAT-JBZHPUCOSA-N
MW369.47 g/mol
LogP1.65
Rot. Bonds6

About (3R)-1-[6-[2-amino-1-[2-amino-5-(1-methylcyclopropyl)oxyphenyl]ethyl]pyrimidin-4-yl]pyrrolidin-3-ol

(3R)-1-[6-[2-amino-1-[2-amino-5-(1-methylcyclopropyl)oxyphenyl]ethyl]pyrimidin-4-yl]pyrrolidin-3-ol (PubChem CID 130414379) has the molecular formula C20H27N5O2 and a molecular weight of 369.47 g/mol. Its IUPAC name is (3R)-1-[6-[2-amino-1-[2-amino-5-(1-methylcyclopropyl)oxyphenyl]ethyl]pyrimidin-4-yl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3R)-1-[6-[2-amino-1-[2-amino-5-(1-methylcyclopropyl)oxyphenyl]ethyl]pyrimidin-4-yl]pyrrolidin-3-ol
PubChem CID130414379
Molecular FormulaC20H27N5O2
Molecular Weight369.47 g/mol
Exact Mass369.22
IUPAC Name(3R)-1-[6-[2-amino-1-[2-amino-5-(1-methylcyclopropyl)oxyphenyl]ethyl]pyrimidin-4-yl]pyrrolidin-3-ol
SMILESCC1(Oc2ccc(N)c(C(CN)c3cc(N4CC[C@@H](O)C4)ncn3)c2)CC1
InChIInChI=1S/C20H27N5O2/c1-20(5-6-20)27-14-2-3-17(22)15(8-14)16(10-21)18-9-19(24-12-23-18)25-7-4-13(26)11-25/h2-3,8-9,12-13,16,26H,4-7,10-11,21-22H2,1H3/t13-,16?/m1/s1
InChIKeyJOYYJZBGHARVAT-JBZHPUCOSA-N
XLogP1.65
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 51.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[6-[2-amino-1-[2-amino-5-(1-methylcyclopropyl)oxyphenyl]ethyl]pyrimidin-4-yl]pyrrolidin-3-ol?
The IUPAC name of (3R)-1-[6-[2-amino-1-[2-amino-5-(1-methylcyclopropyl)oxyphenyl]ethyl]pyrimidin-4-yl]pyrrolidin-3-ol (CID 130414379) is (3R)-1-[6-[2-amino-1-[2-amino-5-(1-methylcyclopropyl)oxyphenyl]ethyl]pyrimidin-4-yl]pyrrolidin-3-ol.
What is the SMILES notation for (3R)-1-[6-[2-amino-1-[2-amino-5-(1-methylcyclopropyl)oxyphenyl]ethyl]pyrimidin-4-yl]pyrrolidin-3-ol?
The canonical SMILES for (3R)-1-[6-[2-amino-1-[2-amino-5-(1-methylcyclopropyl)oxyphenyl]ethyl]pyrimidin-4-yl]pyrrolidin-3-ol is CC1(Oc2ccc(N)c(C(CN)c3cc(N4CC[C@@H](O)C4)ncn3)c2)CC1.
What is the InChIKey of (3R)-1-[6-[2-amino-1-[2-amino-5-(1-methylcyclopropyl)oxyphenyl]ethyl]pyrimidin-4-yl]pyrrolidin-3-ol?
The InChIKey is JOYYJZBGHARVAT-JBZHPUCOSA-N. The full InChI is InChI=1S/C20H27N5O2/c1-20(5-6-20)27-14-2-3-17(22)15(8-14)16(10-21)18-9-19(24-12-23-18)25-7-4-13(26)11-25/h2-3,8-9,12-13,16,26H,4-7,10-11,21-22H2,1H3/t13-,16?/m1/s1.
What are the key properties of (3R)-1-[6-[2-amino-1-[2-amino-5-(1-methylcyclopropyl)oxyphenyl]ethyl]pyrimidin-4-yl]pyrrolidin-3-ol?
(3R)-1-[6-[2-amino-1-[2-amino-5-(1-methylcyclopropyl)oxyphenyl]ethyl]pyrimidin-4-yl]pyrrolidin-3-ol has a molecular weight of 369.47 g/mol, XLogP of 1.65, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[6-[2-amino-1-[2-amino-5-(1-methylcyclopropyl)oxyphenyl]ethyl]pyrimidin-4-yl]pyrrolidin-3-ol is sourced from PubChem (CID 130414379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).