(3S,4S,5S)-4-amino-1-[6-[2-amino-5-(1-ethylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]-5-methylpyrrolidin-3-ol

C21H28N6O2 — CID 130414099

IUPAC(3S,4S,5S)-4-amino-1-[6-[2-amino-5-(1-ethylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]-5-methylpyrrolidin-3-ol
SMILES[H]/N=C(\c1cc(N2C[C@H](O)[C@@H](N)[C@@H]2C)ncn1)c1cc(OC2(CC)CC2)ccc1N
InChIInChI=1S/C21H28N6O2/c1-3-21(6-7-21)29-13-4-5-15(22)14(8-13)20(24)16-9-18(26-11-25-16)27-10-17(28)19(23)12(27)2/h4-5,8-9,11-12,17,19,24,28H,3,6-7,10,22-23H2,1-2H3/b24-20-/t12-,17-,19-/m0/s1
InChIKeyNMLVSFXMDOXQKS-RQZILWKTSA-N
MW396.50 g/mol
LogP1.69
Rot. Bonds6

About (3S,4S,5S)-4-amino-1-[6-[2-amino-5-(1-ethylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]-5-methylpyrrolidin-3-ol

(3S,4S,5S)-4-amino-1-[6-[2-amino-5-(1-ethylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]-5-methylpyrrolidin-3-ol (PubChem CID 130414099) has the molecular formula C21H28N6O2 and a molecular weight of 396.50 g/mol. Its IUPAC name is (3S,4S,5S)-4-amino-1-[6-[2-amino-5-(1-ethylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]-5-methylpyrrolidin-3-ol.

Molecular Properties

Compound Name(3S,4S,5S)-4-amino-1-[6-[2-amino-5-(1-ethylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]-5-methylpyrrolidin-3-ol
PubChem CID130414099
Molecular FormulaC21H28N6O2
Molecular Weight396.50 g/mol
Exact Mass396.23
IUPAC Name(3S,4S,5S)-4-amino-1-[6-[2-amino-5-(1-ethylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]-5-methylpyrrolidin-3-ol
SMILES[H]/N=C(\c1cc(N2C[C@H](O)[C@@H](N)[C@@H]2C)ncn1)c1cc(OC2(CC)CC2)ccc1N
InChIInChI=1S/C21H28N6O2/c1-3-21(6-7-21)29-13-4-5-15(22)14(8-13)20(24)16-9-18(26-11-25-16)27-10-17(28)19(23)12(27)2/h4-5,8-9,11-12,17,19,24,28H,3,6-7,10,22-23H2,1-2H3/b24-20-/t12-,17-,19-/m0/s1
InChIKeyNMLVSFXMDOXQKS-RQZILWKTSA-N
XLogP1.69
TPSA134.37 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.50
LogP ≤ 51.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1-[6-[2-amino-5-(1-ethylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]-2-methylpyrrolidine-3,4-diol
CID 123753694
2-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrimidine-4-carboximidoyl]-4-(1-ethylcyclopropyl)oxyaniline;molecular hydrogen
CID 144694886
(3S)-1-[6-[2-amino-5-(1-ethylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]-3,6-dihydro-2H-pyridin-3-amine
CID 130414664
4-(1-ethylcyclopropyl)oxy-2-[6-[(2R)-2-methyl-2,3-dihydro-1,4-oxazin-4-yl]pyrimidine-4-carboximidoyl]aniline
CID 130414570
2-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrimidine-4-carboximidoyl]-4-(3-ethyloxetan-3-yl)oxyaniline
CID 130414441
4-(1-ethylcyclopropyl)oxy-2-[6-(4-methylsulfonylpiperazin-1-yl)pyrimidine-4-carboximidoyl]aniline
CID 123362799
2-[6-[(3R)-3,5-dimethylmorpholin-4-yl]pyrimidine-4-carboximidoyl]-4-(1-methylcyclopropyl)oxyaniline
CID 144694996
2-[6-[(3R)-3,4-dimethylpiperazin-1-yl]pyrimidine-4-carboximidoyl]-4-(1-methylcyclopropyl)oxyaniline
CID 130414414
4-(1-methylcyclopropyl)oxy-2-[6-(4-propan-2-ylpiperazin-1-yl)pyrimidine-4-carboximidoyl]aniline
CID 123709189
N'-[1-[6-[2-amino-5-(1-methylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]azetidin-3-yl]methanimidamide
CID 123781352
4-(1-methylcyclopropyl)oxy-2-(6-morpholin-4-ylpyrimidine-4-carboximidoyl)aniline
CID 123162749
2-[6-[4-(cyclopropylmethyl)-3-methylpiperazin-1-yl]pyrimidine-4-carboximidoyl]-4-(1-methylcyclopropyl)oxyaniline
CID 123660661

Frequently Asked Questions

What is the IUPAC name of (3S,4S,5S)-4-amino-1-[6-[2-amino-5-(1-ethylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]-5-methylpyrrolidin-3-ol?
The IUPAC name of (3S,4S,5S)-4-amino-1-[6-[2-amino-5-(1-ethylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]-5-methylpyrrolidin-3-ol (CID 130414099) is (3S,4S,5S)-4-amino-1-[6-[2-amino-5-(1-ethylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]-5-methylpyrrolidin-3-ol.
What is the SMILES notation for (3S,4S,5S)-4-amino-1-[6-[2-amino-5-(1-ethylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]-5-methylpyrrolidin-3-ol?
The canonical SMILES for (3S,4S,5S)-4-amino-1-[6-[2-amino-5-(1-ethylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]-5-methylpyrrolidin-3-ol is [H]/N=C(\c1cc(N2C[C@H](O)[C@@H](N)[C@@H]2C)ncn1)c1cc(OC2(CC)CC2)ccc1N.
What is the InChIKey of (3S,4S,5S)-4-amino-1-[6-[2-amino-5-(1-ethylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]-5-methylpyrrolidin-3-ol?
The InChIKey is NMLVSFXMDOXQKS-RQZILWKTSA-N. The full InChI is InChI=1S/C21H28N6O2/c1-3-21(6-7-21)29-13-4-5-15(22)14(8-13)20(24)16-9-18(26-11-25-16)27-10-17(28)19(23)12(27)2/h4-5,8-9,11-12,17,19,24,28H,3,6-7,10,22-23H2,1-2H3/b24-20-/t12-,17-,19-/m0/s1.
What are the key properties of (3S,4S,5S)-4-amino-1-[6-[2-amino-5-(1-ethylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]-5-methylpyrrolidin-3-ol?
(3S,4S,5S)-4-amino-1-[6-[2-amino-5-(1-ethylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]-5-methylpyrrolidin-3-ol has a molecular weight of 396.50 g/mol, XLogP of 1.69, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5S)-4-amino-1-[6-[2-amino-5-(1-ethylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]-5-methylpyrrolidin-3-ol is sourced from PubChem (CID 130414099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).